PC-Compounds ::= { { id { id cid 5281717 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18 }, aid2 { 9, 27, 13, 28, 14, 29, 17, 30, 7, 9, 12, 8, 10, 11, 8, 19, 20, 15, 14, 21, 13, 22, 16, 23, 18, 18, 17, 24, 17, 25, 26 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 19, right 8, rtop 20, rbottom 6, parity opposite, 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 { { -21249, 10, -4 }, { 49126, 10, -4 }, { 42428, 10, -4 }, { -6076, 10, -3 }, { -19775, 10, -4 }, { 18559, 10, -4 }, { -538, 10, -3 }, { 3998, 10, -4 }, { -27203, 10, -4 }, { 23567, 10, -4 }, { 26958, 10, -4 }, { -26119, 10, -4 }, { 40744, 10, -4 }, { 37353, 10, -4 }, { -40976, 10, -4 }, { -39892, 10, -4 }, { -47321, 10, -4 }, { 45941, 10, -4 }, { -2677, 10, -4 }, { 797, 10, -4 }, { 17222, 10, -4 }, { 22928, 10, -4 }, { -20482, 10, -4 }, { -46714, 10, -4 }, { -44779, 10, -4 }, { 56695, 10, -4 }, { -11742, 10, -4 }, { 4384, 10, -3 }, { 52123, 10, -4 }, { -64289, 10, -4 } }, y { { -1134, 10, -3 }, { -21101, 10, -4 }, { 24115, 10, -4 }, { -1158, 10, -4 }, { 2849, 10, -4 }, { -1695, 10, -4 }, { 4415, 10, -4 }, { -3402, 10, -4 }, { -4935, 10, -4 }, { 10535, 10, -4 }, { -12347, 10, -4 }, { 9289, 10, -4 }, { -10726, 10, -4 }, { 12156, 10, -4 }, { -6281, 10, -4 }, { 7942, 10, -4 }, { 157, 10, -4 }, { 1526, 10, -4 }, { 12585, 10, -4 }, { -1165, 10, -3 }, { 19102, 10, -4 }, { -21912, 10, -4 }, { 15402, 10, -4 }, { -12363, 10, -4 }, { 12982, 10, -4 }, { 2722, 10, -4 }, { -9415, 10, -4 }, { -2879, 10, -3 }, { 23451, 10, -4 }, { -6879, 10, -4 } }, z { { 19747, 10, -4 }, { -6497, 10, -4 }, { 7261, 10, -4 }, { -4799, 10, -4 }, { 407, 10, -4 }, { -2343, 10, -4 }, { 201, 10, -3 }, { -3814, 10, -4 }, { 9283, 10, -4 }, { 1814, 10, -4 }, { -5156, 10, -4 }, { -10217, 10, -4 }, { -3775, 10, -4 }, { 3196, 10, -4 }, { 7536, 10, -4 }, { -11964, 10, -4 }, { -3089, 10, -4 }, { 401, 10, -4 }, { 8639, 10, -4 }, { -10153, 10, -4 }, { 3871, 10, -4 }, { -84, 10, -2 }, { -17225, 10, -4 }, { 14486, 10, -4 }, { -20258, 10, -4 }, { 1456, 10, -4 }, { 20022, 10, -4 }, { -9246, 10, -4 }, { 7666, 10, -4 }, { 2231, 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 "005097B500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541097, 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 { 30449, 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 18261683584122809066", "10912923 1 17203612601015805955", "11287383 113 18411979187066402309", "11471102 20 18343302565951918700", "11615757 297 17632861931772536696", "12236239 1 16845574210083698101", "12403259 415 18114458981384788725", "12616971 3 17489583454918316437", "13167823 11 18131064935400401935", "13533116 47 17988642982356981290", "13675066 3 18187930615863183530", "13760787 5 17847059982312764325", "13955234 65 18201432597931739322", "14386348 63 18260833708483351209", "14573314 32 18040998410198393798", "15242439 84 18114184107530043222", "15375358 24 18259984894181077875", "15880784 105 18272370897306157823", "15961568 22 17168710859625227340", "17834072 33 17917708032730057815", "17844677 252 18343024363186906421", "17870717 6 17822303344532638951", "18186145 218 18186804647200096976", "19489759 90 17603581924556392997", "200 152 17989203724881471489", "20279233 1 18259990374480297675", "20369508 70 18336823092490443802", "20645477 56 17676487254986559541", "20645477 70 18343302531381502366", "21033648 29 18337657672580326536", "21065201 7 17458344134786785682", "22646028 1 16988561286144165390", "2297311 6 17676497116226060325", "23048698 100 17846782914141122506", "23402539 116 17531239591683257167", "23536379 177 18130787837686137177", "23557571 272 17894629227602014572", "23559900 14 17967819344776381334", "26918003 58 18410575089116328010", "29717793 49 17417815006499962669", "312423 11 17845670169914585264", "351380 180 18334573551270042709", "3545911 37 18411419548680660716", "474 4 17130411609638497112", "5104073 3 18410012104734863473", "5281201 14 18409450263152165884", "5283173 99 18262230015732782669", "542803 24 16988847185227341201", "573450 72 15792006800934839393", "9709674 26 18114750446302448931", "9971528 1 18259705605490758532" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34695, 10, -2 }, { 1254, 10, -2 }, { 155, 10, -2 }, { 109, 10, -2 }, { 276, 10, -2 }, { 18, 10, -2 }, { -23, 10, -2 }, { -6, 10, -1 }, { 126, 10, -2 }, { -233, 10, -2 }, { -11, 10, -2 }, { 79, 10, -2 }, { -13, 10, -2 }, { 177, 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 { 752872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1899, 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 "2012.02.08" }, value ivec { 2, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "4 -0.53", "5 0.03", "6 0.03", "7 -0.18", "8 -0.18", "9 0.08" } }, { 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 { "6", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "6 5 9 12 15 16 17 rings", "6 6 10 11 13 14 18 rings" } } }, count { heavy-atom 18, 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 75 } } }