PC-Compounds ::= { { id { id cid 3140 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 17 }, aid2 { 9, 10, 9, 10, 17, 18, 11, 17, 12, 18, 13, 14, 12, 15, 16, 14, 15, 16, 19, 20, 18 }, order { single, single, double, double, double, double, double, single, double, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -31263, 10, -4 }, { -31282, 10, -4 }, { -31271, 10, -4 }, { -31254, 10, -4 }, { 43644, 10, -4 }, { 43644, 10, -4 }, { 20781, 10, -4 }, { 20782, 10, -4 }, { -26501, 10, -4 }, { -26502, 10, -4 }, { 9756, 10, -4 }, { 9756, 10, -4 }, { -14442, 10, -4 }, { -14442, 10, -4 }, { -3342, 10, -4 }, { -3343, 10, -4 }, { 32639, 10, -4 }, { 32639, 10, -4 }, { -3302, 10, -4 }, { -3302, 10, -4 } }, y { { -1777, 10, -3 }, { 17769, 10, -4 }, { -17762, 10, -4 }, { 17762, 10, -4 }, { -12931, 10, -4 }, { 12931, 10, -4 }, { -14357, 10, -4 }, { 14357, 10, -4 }, { -14755, 10, -4 }, { 14755, 10, -4 }, { -7565, 10, -4 }, { 7565, 10, -4 }, { -7149, 10, -4 }, { 7149, 10, -4 }, { -1458, 10, -3 }, { 1458, 10, -3 }, { -7524, 10, -4 }, { 7525, 10, -4 }, { -25429, 10, -4 }, { 25428, 10, -4 } }, z { { 11007, 10, -4 }, { -10992, 10, -4 }, { -11018, 10, -4 }, { 11033, 10, -4 }, { 36, 10, -4 }, { -14, 10, -4 }, { 4, 10, -4 }, { -11, 10, -4 }, { -6, 10, -4 }, { 14, 10, -4 }, { -8, 10, -4 }, { -15, 10, -4 }, { -7, 10, -4 }, { -5, 10, -4 }, { -8, 10, -4 }, { -8, 10, -4 }, { 7, 10, -4 }, { -1, 10, -3 }, { -7, 10, -4 }, { -3, 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 "00000C4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 505448, 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 { 7137, 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 { "10062212 137 18410284783829684218", "10608611 8 18410570695560248584", "10967382 1 18194683670373401924", "11132069 177 18338228276592269648", "11578080 2 17201617069501068433", "12730499 353 17465655690377438133", "12932764 1 17531241704395547488", "13140716 1 18410577240958201506", "13296908 3 18343866615116384926", "13380535 21 18338807727403821188", "13380535 76 18268708316420077447", "13583140 156 17023467439021358553", "14144814 61 18408886260952498482", "14325111 11 18410575093701581792", "15196674 1 18410573990137410966", "15219456 202 18412827984384017846", "15442244 35 18338797819362694778", "15536298 74 18342176670276700806", "16945 1 18194401078562776024", "18186145 218 18339647746098525172", "19422 9 18408889546692124590", "200 152 18130779109953960815", "20510252 161 18343023327978066360", "20525323 117 18412828005706100867", "21267235 1 18410865360339496134", "21501502 16 18410856564219599980", "221490 88 18409454700137998026", "2334 1 18410293644061937380", "23402539 116 18267858561346074879", "23463225 33 18408887347621435300", "23559900 14 18270396076171232730", "2748010 2 18411699889379647980", "2871803 45 18335132141621058239", "335352 9 18194682571067476918", "5104073 3 18410290307568681576", "633830 44 16805329860020219708", "69090 78 18338515236289728905", "7832392 63 18338235960051502192", "8809292 202 18334862671330894290", "9709674 26 18410859888767406446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31529, 10, -2 }, { 708, 10, -2 }, { 222, 10, -2 }, { 79, 10, -2 }, { 373, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -13, 10, -1 }, { 0, 10, 0 }, { -7, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 69349, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1682, 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 { "20", "1 -0.52", "10 0.84", "11 0.44", "12 0.44", "13 0.2", "14 0.2", "15 -0.14", "16 -0.14", "17 0.78", "18 0.78", "19 0.15", "2 -0.52", "20 0.15", "3 -0.52", "4 -0.52", "5 -0.57", "6 -0.57", "7 -0.66", "8 -0.66", "9 0.84" } }, { 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 { 2, 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 { "14", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "6 11 12 13 14 15 16 rings", "6 7 8 11 12 17 18 rings" } } }, count { heavy-atom 18, 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 } } }