PC-Compounds ::= { { id { id cid 190507 }, 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 }, element { s, f, f, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 14, 16 }, aid2 { 15, 16, 16, 16, 9, 11, 21, 10, 12, 22, 11, 12, 12, 15, 11, 15, 13, 17, 18, 14, 19, 20, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -8775, 10, -4 }, { -23721, 10, -4 }, { -32488, 10, -4 }, { 31547, 10, -4 }, { -10343, 10, -4 }, { 10744, 10, -4 }, { -9061, 10, -4 }, { 12368, 10, -4 }, { 40307, 10, -4 }, { -24555, 10, -4 }, { 17791, 10, -4 }, { -2503, 10, -4 }, { 54712, 10, -4 }, { -30042, 10, -4 }, { -985, 10, -4 }, { -24996, 10, -4 }, { 37656, 10, -4 }, { 39329, 10, -4 }, { -27321, 10, -4 }, { -29184, 10, -4 }, { 35449, 10, -4 }, { -5364, 10, -4 }, { 57744, 10, -4 }, { 56096, 10, -4 }, { 61405, 10, -4 }, { -27651, 10, -4 }, { -25806, 10, -4 }, { -40925, 10, -4 }, { -30499, 10, -4 } }, y { { 24332, 10, -4 }, { 19992, 10, -4 }, { 33229, 10, -4 }, { -4093, 10, -4 }, { -25164, 10, -4 }, { -14911, 10, -4 }, { -2026, 10, -4 }, { 8756, 10, -4 }, { 7331, 10, -4 }, { -25132, 10, -4 }, { -3396, 10, -4 }, { -13466, 10, -4 }, { 3034, 10, -4 }, { -39143, 10, -4 }, { 8668, 10, -4 }, { 21988, 10, -4 }, { 14727, 10, -4 }, { 12095, 10, -4 }, { -21533, 10, -4 }, { -18483, 10, -4 }, { -13253, 10, -4 }, { -33787, 10, -4 }, { -4244, 10, -4 }, { -1615, 10, -4 }, { 11666, 10, -4 }, { -42999, 10, -4 }, { -46057, 10, -4 }, { -39173, 10, -4 }, { 13621, 10, -4 } }, z { { 7401, 10, -4 }, { -13634, 10, -4 }, { 1225, 10, -4 }, { -1466, 10, -4 }, { -349, 10, -4 }, { -96, 10, -3 }, { 3223, 10, -4 }, { 2651, 10, -4 }, { -578, 10, -4 }, { 1176, 10, -4 }, { 126, 10, -4 }, { 688, 10, -4 }, { -2589, 10, -4 }, { -713, 10, -4 }, { 4066, 10, -4 }, { -266, 10, -4 }, { -822, 10, -3 }, { 9244, 10, -4 }, { 11153, 10, -4 }, { -621, 10, -3 }, { -3371, 10, -4 }, { -2244, 10, -4 }, { 5012, 10, -4 }, { -12409, 10, -4 }, { -192, 10, -3 }, { -10683, 10, -4 }, { 6651, 10, -4 }, { 441, 10, -4 }, { 4122, 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 "0002E82B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 296841, 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 { 25414, 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 18051131685565016690", "12788726 201 18262232343541630562", "13052359 8 18409724032672275411", "13380535 76 18198903613512978308", "13583140 156 17167583756694757816", "17539 30 18341325699373545239", "20645477 70 17469883278083761137", "20671657 53 17908994553356913035", "21029758 27 17979082900478502650", "21160774 45 18411140225561647681", "21426921 1 18410858797861076262", "21499 59 18193837033335172236", "21524375 3 18044664087893025200", "2255824 54 17475514976065586827", "23402539 116 18128538356395890222", "23419403 2 17345462876484366280", "23530152 11 18122908629422913419", "23557571 272 18272661155596250316", "23559900 14 18200313213812226086", "2748010 2 18050029708556921451", "283562 15 18263643025576271250", "3091708 16 8912893601334631529", "352729 6 18270120080923932434", "54173680 148 18411699898006746162", "58779409 54 18411972589775239102", "58779409 8 18338244751691165510", "633830 44 17769376019735313740", "68521 5 18338801242114162446", "7164475 11 18337116786543201052", "81228 2 18264787591025639514", "9925002 15 18114477758876611101" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29367, 10, -2 }, { 714, 10, -2 }, { 431, 10, -2 }, { 74, 10, -2 }, { 1043, 10, -2 }, { 84, 10, -2 }, { -8, 10, -2 }, { -237, 10, -2 }, { -92, 10, -2 }, { -772, 10, -2 }, { -7, 10, -2 }, { -2, 10, -1 }, { 32, 10, -2 }, { 36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 569504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1805, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 9, 30, 27, 19, 14, 23, 26, 2, 33, 17, 32, 22, 15, 29, 18, 16, 3, 28, 8, 4, 25, 24, 21, 7, 12, 10, 5, 20, 31, 13, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.33", "10 0.37", "11 0.72", "12 0.72", "15 0.72", "16 0.91", "2 -0.34", "21 0.4", "22 0.4", "3 -0.34", "4 -0.87", "5 -0.87", "6 -0.62", "7 -0.62", "8 -0.62", "9 0.37" } }, { 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 { 6, 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 { "5", "1 4 donor", "1 5 donor", "4 4 6 8 11 cation", "4 5 6 7 12 cation", "6 6 7 8 11 12 15 rings" } } }, count { heavy-atom 16, 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 5 } } }