PC-Compounds ::= { { id { id cid 10222 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 4, 5, 8, 3, 13, 14, 19, 7, 9, 7, 10, 6, 15, 11, 12, 20, 9, 21, 22, 11, 23, 24, 16, 18, 25, 26, 27, 28, 29, 30, 17, 31, 17, 32, 33, 34, 35, 36 }, order { double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 387, 10, -4 }, { 43602, 10, -4 }, { 28747, 10, -4 }, { 676, 10, -3 }, { -13998, 10, -4 }, { -21458, 10, -4 }, { 2078, 10, -3 }, { 8847, 10, -4 }, { 2278, 10, -3 }, { -925, 10, -4 }, { -14822, 10, -4 }, { -35511, 10, -4 }, { 48943, 10, -4 }, { 48927, 10, -4 }, { -21431, 10, -4 }, { -42448, 10, -4 }, { -35406, 10, -4 }, { -43773, 10, -4 }, { 47994, 10, -4 }, { 25448, 10, -4 }, { 4732, 10, -4 }, { 28768, 10, -4 }, { 3837, 10, -4 }, { -20143, 10, -4 }, { 45723, 10, -4 }, { 59895, 10, -4 }, { 45423, 10, -4 }, { 45393, 10, -4 }, { 59879, 10, -4 }, { 45709, 10, -4 }, { -16453, 10, -4 }, { -53309, 10, -4 }, { -40729, 10, -4 }, { -54516, 10, -4 }, { -41756, 10, -4 }, { -41749, 10, -4 } }, y { { -5487, 10, -4 }, { -2028, 10, -4 }, { -3256, 10, -4 }, { 7195, 10, -4 }, { -6115, 10, -4 }, { 5961, 10, -4 }, { 8151, 10, -4 }, { -16862, 10, -4 }, { -15769, 10, -4 }, { 18863, 10, -4 }, { 18255, 10, -4 }, { 5685, 10, -4 }, { 5042, 10, -4 }, { 5055, 10, -4 }, { -18185, 10, -4 }, { -6377, 10, -4 }, { -18318, 10, -4 }, { 18191, 10, -4 }, { -12099, 10, -4 }, { 17989, 10, -4 }, { -26923, 10, -4 }, { -24839, 10, -4 }, { 28652, 10, -4 }, { 27734, 10, -4 }, { 15499, 10, -4 }, { 4917, 10, -4 }, { 2, 10, -4 }, { 26, 10, -4 }, { 4928, 10, -4 }, { 15513, 10, -4 }, { -27847, 10, -4 }, { -6662, 10, -4 }, { -27785, 10, -4 }, { 16021, 10, -4 }, { 24154, 10, -4 }, { 24154, 10, -4 } }, z { { 5, 10, -4 }, { -7, 10, -4 }, { 4, 10, -4 }, { 6, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 7, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 12598, 10, -4 }, { -12611, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { -5, 10, -4 }, { -14, 10, -4 }, { 4, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { 8, 10, -4 }, { 3, 10, -4 }, { 13108, 10, -4 }, { 12716, 10, -4 }, { 21669, 10, -4 }, { -21682, 10, -4 }, { -12745, 10, -4 }, { -13104, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { -6, 10, -4 }, { -9, 10, -4 }, { 8958, 10, -4 }, { -8964, 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 "000027EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 607879, 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 { 20346, 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 { "10062212 137 18334290998061530795", "10319926 262 18269814481801469914", "10411042 1 17762056944507687746", "10493431 412 18269563732889295673", "10498660 4 18410577266918168980", "10616163 171 18411704296206406991", "10967382 1 18266458694487049031", "11132069 177 18411136926578273944", "12236239 1 17894348883040075860", "12390115 104 17914068512067696113", "12403814 3 17530963566650734749", "12839892 36 18265314171734477962", "12954195 1 17914918460541476764", "13140716 1 18338518667757836081", "13214271 11 18342451552088391143", "13221675 6 18411417297706301910", "13675066 3 18059855103640099282", "13760787 5 17167860872579725958", "13862211 1 18338510940832186283", "14790565 3 18337399360810655788", "15196674 1 18410573955102764166", "15375358 24 18343862195199404967", "15536298 74 18342176609841580406", "16945 1 18410575046177327717", "17804303 29 18341896328691639753", "1813 80 17312827056447924790", "200 152 17989480836361359079", "20510252 161 18128817447739299553", "21029758 27 18188216506372314165", "21267235 1 18338526325816380271", "21421861 104 17679295278592411658", "221490 88 18119535576804382403", "2297311 6 18271821128549034124", "23175994 123 17060345140568116257", "23366157 5 17825103976616019908", "23402539 116 18410003342990821630", "23402655 69 18340765940739015389", "23463225 33 18408604755610323375", "23557571 272 18271539649045364614", "23559900 14 18269274574004972246", "2748010 2 18194957663601686877", "296302 2 18410295787250618091", "3312278 4 18411703170966757675", "335352 9 18266177227662378031", "34797466 226 17274825804483587020", "34934 24 18337665326554380763", "350125 39 18409453618001470185", "3545911 37 18412266103497690599", "4214541 1 18410573972366970913", "4340502 62 16515976852584720097", "43471831 8 18335134255151396874", "474 4 16734403805492658524", "4990 188 18060147522525854934", "5104073 3 18339079293827943746", "59755656 215 18341052896595623558", "7364860 26 18197216073238477281", "8809292 202 18188775075411958755", "9709674 26 18412268315422198615" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37043, 10, -2 }, { 959, 10, -2 }, { 205, 10, -2 }, { 79, 10, -2 }, { 486, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -93, 10, -2 }, { 0, 10, 0 }, { -167, 10, -2 }, { 0, 10, 0 }, { 86, 10, -2 }, { -9, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 817793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1875, 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, 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 { "20", "10 -0.15", "11 -0.15", "12 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "2 0.14", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.14", "31 0.15", "32 0.15", "33 0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 1, 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", "3 2 13 14 hydrophobe", "6 1 3 4 7 8 9 rings", "6 1 4 5 6 10 11 rings", "6 5 6 12 15 16 17 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 } } }