PC-Compounds ::= { { id { id cid 56951018 }, 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, 37 }, element { o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 22, 22 }, aid2 { 11, 31, 12, 32, 13, 33, 14, 34, 17, 20, 22, 21, 22, 10, 17, 29, 10, 11, 15, 23, 12, 24, 13, 25, 14, 26, 14, 27, 28, 16, 18, 17, 19, 20, 30, 21, 35, 21, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 15, bottom 11, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 9, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 9, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 14, bottom 11, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 13, below 28, parity clockwise, type tetrahedral } }, 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, 37 }, conformers { { x { { 14035, 10, -4 }, { 32242, 10, -4 }, { 37017, 10, -4 }, { 38349, 10, -4 }, { -10191, 10, -4 }, { -37048, 10, -4 }, { -47332, 10, -4 }, { 9066, 10, -4 }, { 8697, 10, -4 }, { 1567, 10, -3 }, { 15744, 10, -4 }, { 30694, 10, -4 }, { 30709, 10, -4 }, { 37887, 10, -4 }, { -6327, 10, -4 }, { -12597, 10, -4 }, { -464, 10, -3 }, { -14379, 10, -4 }, { -26466, 10, -4 }, { -27989, 10, -4 }, { -33857, 10, -4 }, { -49282, 10, -4 }, { 9843, 10, -4 }, { 1456, 10, -3 }, { 11443, 10, -4 }, { 352, 10, -2 }, { 31751, 10, -4 }, { 48255, 10, -4 }, { 14661, 10, -4 }, { -10241, 10, -4 }, { 4621, 10, -4 }, { 41773, 10, -4 }, { 32453, 10, -4 }, { 43247, 10, -4 }, { -31369, 10, -4 }, { -5619, 10, -3 }, { -53793, 10, -4 } }, y { { 18623, 10, -4 }, { -15205, 10, -4 }, { 26205, 10, -4 }, { 5512, 10, -4 }, { -3503, 10, -3 }, { 21254, 10, -4 }, { 184, 10, -4 }, { -22606, 10, -4 }, { 1229, 10, -4 }, { -9776, 10, -4 }, { 14804, 10, -4 }, { -10905, 10, -4 }, { 13675, 10, -4 }, { 251, 10, -3 }, { 831, 10, -4 }, { -11563, 10, -4 }, { -24082, 10, -4 }, { 12279, 10, -4 }, { -12442, 10, -4 }, { 11124, 10, -4 }, { -879, 10, -4 }, { 14258, 10, -4 }, { -1164, 10, -4 }, { -7505, 10, -4 }, { 22792, 10, -4 }, { -18559, 10, -4 }, { 11698, 10, -4 }, { 1926, 10, -4 }, { -31053, 10, -4 }, { 21936, 10, -4 }, { 20467, 10, -4 }, { -1606, 10, -3 }, { 32928, 10, -4 }, { -165, 10, -3 }, { -21835, 10, -4 }, { 15423, 10, -4 }, { 1879, 10, -3 } }, z { { 11027, 10, -4 }, { -13626, 10, -4 }, { -3476, 10, -4 }, { 15671, 10, -4 }, { 1106, 10, -4 }, { -2738, 10, -4 }, { 2778, 10, -4 }, { 1364, 10, -4 }, { -5126, 10, -4 }, { 32, 10, -2 }, { -2619, 10, -4 }, { -102, 10, -4 }, { -5997, 10, -4 }, { 1739, 10, -4 }, { -2616, 10, -4 }, { 374, 10, -4 }, { 1031, 10, -4 }, { -3982, 10, -4 }, { 2375, 10, -4 }, { -1914, 10, -4 }, { 1215, 10, -4 }, { 316, 10, -4 }, { -15805, 10, -4 }, { 13894, 10, -4 }, { -876, 10, -3 }, { 6337, 10, -4 }, { -1674, 10, -3 }, { -1778, 10, -4 }, { 2076, 10, -4 }, { -6645, 10, -4 }, { 12533, 10, -4 }, { -15351, 10, -4 }, { -8817, 10, -4 }, { 2006, 10, -3 }, { 4706, 10, -4 }, { -8113, 10, -4 }, { 9218, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036500EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 668157, 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 { 81421, 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 { "10411042 1 17112691489641039819", "10608611 8 18410575119054693244", "10616163 171 18121223348717311462", "10646746 165 18409450275725428324", "10967382 1 18409449171892485463", "11132069 177 18409445877910999739", "11370993 70 18409725149574872753", "11578080 2 16771536541496384595", "12173636 292 18409728499691490623", "12403259 415 18261114028757918525", "12403260 363 18409718556874004367", "12500047 106 18339922735263116632", "12553582 1 17328592124703196910", "12592029 89 18334297518127874267", "12633257 1 18334844048542576856", "12788726 201 17756426315412543378", "13140716 1 18334574650539051531", "13544592 145 18271253720551850694", "138480 1 17760646962784265955", "14178342 30 18048302633899082456", "14787075 74 18271803579629095517", "14790565 3 18336838523543469676", "15196674 1 18409450297427118063", "15536298 74 18341896259919201215", "16945 1 18267020750934402402", "1813 80 16444179804506942042", "18186145 218 18341900636406408309", "19591789 44 18409451384154395527", "20510252 161 18341058526859320459", "20691752 17 17530677727591741950", "21267235 1 18336838519295396767", "21501502 16 18192144013530759486", "21524375 3 18412543219462741767", "23227448 37 18412544344775757231", "2334 1 18409449227916944933", "23558518 356 17900819667144816960", "23559900 14 18343023259933985022", "238 59 17756670119573226101", "2748010 2 18408328791213959559", "335352 9 18337391543901287262", "350125 39 18335987467199254125", "474 4 18410294675255177553", "495365 180 17561074818011831450", "5104073 3 18334859432830627761", "58807428 26 18261945276148040363", "6138700 20 18050292470889410782", "6333272 397 18409167705516219881", "633830 44 18270962341311639565", "69090 78 18410571803672243607", "7097593 13 18042100155874159658", "7364860 26 18195526987392252471", "7808743 9 18192433189352638052", "7832392 63 18410290345949378574", "81228 2 17830721411702519395", "8272917 22 18196938769117564093", "9709674 26 18340492269465024806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40668, 10, -2 }, { 817, 10, -2 }, { 285, 10, -2 }, { 85, 10, -2 }, { 376, 10, -2 }, { 125, 10, -2 }, { 8, 10, -2 }, { -409, 10, -2 }, { 41, 10, -2 }, { -21, 10, -2 }, { -6, 10, -2 }, { -68, 10, -2 }, { -8, 10, -2 }, { 36, 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 { 90594, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2132, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, 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 -0.68", "10 0.3", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 -0.14", "16 0.09", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.08", "21 0.08", "22 0.56", "29 0.37", "3 -0.68", "30 0.15", "31 0.4", "32 0.4", "33 0.4", "34 0.4", "35 0.15", "4 -0.68", "5 -0.57", "6 -0.36", "7 -0.36", "8 -0.73", "9 0.14" } }, { 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 { 16, 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 { "16", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 6 7 20 21 22 rings", "6 15 16 18 19 20 21 rings", "6 8 9 10 15 16 17 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }