PC-Compounds ::= { { id { id cid 5326893 }, 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 { f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20 }, aid2 { 17, 7, 8, 13, 28, 19, 6, 8, 21, 7, 11, 9, 10, 12, 16, 14, 15, 13, 22, 13, 23, 17, 24, 18, 25, 20, 26, 19, 19, 27, 29, 30 }, order { single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 2, lbottom 5, right 10, rtop 14, rbottom 15, parity same, 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 }, conformers { { x { { 44109, 10, -4 }, { -3705, 10, -4 }, { -52513, 10, -4 }, { 58286, 10, -4 }, { -37, 10, -2 }, { -16822, 10, -4 }, { -16792, 10, -4 }, { 4261, 10, -4 }, { -28307, 10, -4 }, { 17603, 10, -4 }, { -28656, 10, -4 }, { -40365, 10, -4 }, { -40541, 10, -4 }, { 24218, 10, -4 }, { 25634, 10, -4 }, { -28067, 10, -4 }, { 37565, 10, -4 }, { 39029, 10, -4 }, { 46052, 10, -4 }, { -37288, 10, -4 }, { -489, 10, -4 }, { -28734, 10, -4 }, { -49909, 10, -4 }, { 18435, 10, -4 }, { 20852, 10, -4 }, { -19431, 10, -4 }, { 45062, 10, -4 }, { -50866, 10, -4 }, { -3597, 10, -3 }, { -46072, 10, -4 } }, y { { 21434, 10, -4 }, { 6987, 10, -4 }, { -1774, 10, -3 }, { -176, 10, -3 }, { -159, 10, -2 }, { -11588, 10, -4 }, { 2419, 10, -4 }, { -4702, 10, -4 }, { 9923, 10, -4 }, { -3953, 10, -4 }, { -18593, 10, -4 }, { 2888, 10, -4 }, { -11208, 10, -4 }, { 8998, 10, -4 }, { -16096, 10, -4 }, { 24414, 10, -4 }, { 9677, 10, -4 }, { -15576, 10, -4 }, { -2457, 10, -4 }, { 32833, 10, -4 }, { -25406, 10, -4 }, { -29428, 10, -4 }, { 8102, 10, -4 }, { 18161, 10, -4 }, { -25824, 10, -4 }, { 28837, 10, -4 }, { -24567, 10, -4 }, { -27316, 10, -4 }, { 43558, 10, -4 }, { 29328, 10, -4 } }, z { { 813, 10, -4 }, { 627, 10, -4 }, { -16, 10, -4 }, { -352, 10, -4 }, { -385, 10, -4 }, { -67, 10, -4 }, { 551, 10, -4 }, { 36, 10, -4 }, { 984, 10, -4 }, { -54, 10, -4 }, { -267, 10, -4 }, { 782, 10, -4 }, { 165, 10, -4 }, { 455, 10, -4 }, { -666, 10, -4 }, { 1617, 10, -4 }, { 354, 10, -4 }, { -77, 10, -3 }, { -261, 10, -4 }, { -3547, 10, -4 }, { -827, 10, -4 }, { -745, 10, -4 }, { 1215, 10, -4 }, { 917, 10, -4 }, { -1048, 10, -4 }, { 6537, 10, -4 }, { -1223, 10, -4 }, { -449, 10, -4 }, { -2556, 10, -4 }, { -8846, 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 "0051482D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 698657, 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 { 45782, 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 { "10014705 185 18261673662679926509", "10411042 1 18122063363355061275", "10595046 47 18335702767113248846", "10608611 8 18412261722773616400", "10616163 171 18412827988283995998", "10646746 165 18411700950516255308", "10670039 82 18261407684378198556", "11405975 8 18337389314485868672", "12107183 9 17758671157610772122", "12173636 292 18410571773575713967", "12236239 1 17894629257972532218", "12390115 104 18127989515937303681", "12403259 118 18411408502125008744", "12403259 226 18341608252450642961", "12403259 415 18059850675544947168", "12916748 109 18409733979948648522", "13073987 5 18335416842656161754", "13167823 11 18409727348572085890", "14508225 48 18339066199464376261", "15042514 8 18267025149229521927", "15196674 1 18410856521407168002", "15442244 35 18337671884937884242", "15536298 74 18412827993026862374", "17492 89 18411700941652865047", "17834072 32 18194683661989747849", "17844677 252 18410863161384520060", "200 152 18059856181387136586", "20510252 161 18341896286126757673", "20645477 56 18336831871113472381", "20645477 70 18272375265520162662", "21033648 29 17703209759665133184", "21065198 48 18260544485771052994", "21065198 57 18410575046340916510", "21236236 1 18341894065961195553", "21267235 1 18411708698774712582", "21279426 13 18197502831647207718", "21315763 129 18410572890541523560", "21421861 104 17461714001188839530", "21652331 79 18339643442182448929", "21709351 56 18411415099300218812", "221357 26 18343301482902787289", "2297311 6 18271255987829956375", "2306618 200 18202008703174900593", "23227448 37 18339078177590198333", "23402539 116 18341608252883003903", "23557571 272 18343027678853841988", "23559900 14 18413383246045494032", "245318 6 16665725105013215092", "283562 15 18408884023849836227", "335352 9 18050285869260218302", "350125 39 18411984658976388081", "3545911 37 18412827954092562376", "4214541 1 18410856521117141104", "474 4 17604153756687013356", "5104073 3 18410854318020452266", "5281201 14 18201446856885675198", "559249 180 18337668595130462354", "573450 72 18261383399994283338", "6327066 14 17972594395165054509", "77779 3 18411139121507074162", "90127 26 18335432248571671842", "9709674 26 18411989043959064966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38173, 10, -2 }, { 1135, 10, -2 }, { 266, 10, -2 }, { 6, 10, -1 }, { 673, 10, -2 }, { 157, 10, -2 }, { 0, 10, 0 }, { 78, 10, -2 }, { -14, 10, -2 }, { -282, 10, -2 }, { -14, 10, -2 }, { -5, 10, -2 }, { 2, 10, -2 }, { 22, 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 { 849029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2064, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.16", "18 -0.14", "19 0.54", "2 -0.16", "20 -0.3", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.15", "3 -0.53", "30 0.15", "4 -0.57", "5 -0.6", "6 0.1", "7 0.08", "8 0.18", "9 0.03" } }, { 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 { 14, 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 { "9", "1 2 acceptor", "1 20 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 2 5 6 7 8 rings", "6 10 14 15 17 18 19 rings", "6 6 7 9 11 12 13 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }