PC-Compounds ::= { { id { id cid 27020 }, 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 { br, br, br, br, o, o, o, o, o, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 29 }, aid2 { 22, 23, 24, 25, 10, 17, 15, 16, 17, 27, 36, 28, 37, 11, 12, 13, 14, 18, 15, 19, 16, 20, 17, 21, 22, 23, 26, 32, 24, 30, 25, 31, 29, 33, 27, 28, 27, 28, 29, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, 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, 37 }, conformers { { x { { 22199, 10, -4 }, { -22203, 10, -4 }, { 53534, 10, -4 }, { -53537, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -3 }, { 47128, 10, -4 }, { -47136, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { 12587, 10, -4 }, { -12588, 10, -4 }, { 4, 10, -4 }, { 11806, 10, -4 }, { -11808, 10, -4 }, { -2, 10, -4 }, { 8, 10, -4 }, { 2526, 10, -3 }, { -25262, 10, -4 }, { 11, 10, -4 }, { 23358, 10, -4 }, { -23362, 10, -4 }, { 36781, 10, -4 }, { -36784, 10, -4 }, { 14, 10, -4 }, { 3583, 10, -3 }, { -35834, 10, -4 }, { 17, 10, -4 }, { 26113, 10, -4 }, { -26114, 10, -4 }, { 7, 10, -4 }, { 13, 10, -4 }, { 18, 10, -4 }, { 22, 10, -4 }, { 44575, 10, -4 }, { -54796, 10, -4 } }, y { { -41359, 10, -4 }, { -41368, 10, -4 }, { 3798, 10, -4 }, { 3811, 10, -4 }, { 13801, 10, -4 }, { -21637, 10, -4 }, { 35731, 10, -4 }, { -25128, 10, -4 }, { -25116, 10, -4 }, { 663, 10, -3 }, { 17921, 10, -4 }, { -1791, 10, -4 }, { -1788, 10, -4 }, { 29989, 10, -4 }, { -15241, 10, -4 }, { -15239, 10, -4 }, { 27439, 10, -4 }, { 17697, 10, -4 }, { 3624, 10, -4 }, { 3631, 10, -4 }, { 42199, 10, -4 }, { -23056, 10, -4 }, { -23055, 10, -4 }, { -4193, 10, -4 }, { -4187, 10, -4 }, { 29887, 10, -4 }, { -17529, 10, -4 }, { -17526, 10, -4 }, { 42056, 10, -4 }, { 14066, 10, -4 }, { 14075, 10, -4 }, { 8333, 10, -4 }, { 51568, 10, -4 }, { 29965, 10, -4 }, { 51427, 10, -4 }, { -34093, 10, -4 }, { -19584, 10, -4 } }, z { { -7277, 10, -4 }, { -7245, 10, -4 }, { 8546, 10, -4 }, { 8511, 10, -4 }, { 16304, 10, -4 }, { -3826, 10, -4 }, { 23714, 10, -4 }, { -229, 10, -4 }, { -232, 10, -4 }, { 3551, 10, -4 }, { -6245, 10, -4 }, { 2865, 10, -4 }, { 286, 10, -3 }, { 515, 10, -4 }, { -925, 10, -4 }, { -924, 10, -4 }, { 14839, 10, -4 }, { -20104, 10, -4 }, { 5655, 10, -4 }, { 5646, 10, -4 }, { -5975, 10, -4 }, { -201, 10, -3 }, { -2002, 10, -4 }, { 4642, 10, -4 }, { 4636, 10, -4 }, { -26949, 10, -4 }, { 79, 10, -3 }, { 793, 10, -4 }, { -19925, 10, -4 }, { 8588, 10, -4 }, { 857, 10, -3 }, { -25581, 10, -4 }, { -523, 10, -4 }, { -37815, 10, -4 }, { -25425, 10, -4 }, { -301, 10, -3 }, { 2083, 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 "0000698C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 855255, 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 { 66119, 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 { "10162869 55 18343308047216587889", "10165383 225 16683200257181642124", "10940486 97 18339644572007053831", "1100329 8 18198624521715811066", "12035759 4 18118717432958463804", "12422481 6 17973415949120015640", "12788726 201 17897162425251550738", "13004483 165 18261949644187581458", "13140716 1 18342451560937535714", "133893 2 17681828849650887747", "13681431 1 18115884042648234956", "14223421 5 18196371425355083274", "14790565 3 18052541259883139568", "14955137 171 18193863606308038106", "15131766 46 15121498235572191762", "15664445 248 18266201550521098684", "1601671 61 18410857697816672547", "17980427 23 18060138769419467855", "1813 80 18113900476411028688", "18336668 15 18337670944034182345", "20028762 73 14957174405645559038", "20600515 1 18412271644016455055", "20642791 178 18047760574218182717", "20739085 24 18336837479944907906", "21033648 29 18272358742854497241", "21285901 2 18265328413492155303", "22907989 373 18044942264297786940", "23366157 5 17901095644595511427", "23419403 2 18124848360923541220", "23559900 14 18049151469914036859", "3178227 256 18337688464297975363", "3380486 145 18408317791802675415", "350125 39 18196658393816368786", "4409770 3 17973424534510888679", "46194498 28 17824528902417873791", "469060 322 17459767912134981720", "6443956 14 18340770437369255707", "7399639 24 18339349796001767978", "81228 2 18045238058447561522", "9981440 41 17049016769747049154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59123, 10, -2 }, { 761, 10, -2 }, { 609, 10, -2 }, { 163, 10, -2 }, { 1, 10, -2 }, { 14, 10, -1 }, { 51, 10, -2 }, { -616, 10, -2 }, { -27, 10, -1 }, { 0, 10, 0 }, { 257, 10, -2 }, { 0, 10, 0 }, { 225, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1291522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3347, 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 { "37", "1 -0.11", "10 0.71", "11 -0.14", "12 -0.14", "13 -0.14", "14 0.09", "15 0.08", "16 0.08", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.11", "20 -0.15", "21 -0.15", "22 0.11", "23 0.11", "24 0.11", "25 0.11", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.11", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.11", "5 -0.43", "6 -0.17", "7 -0.57", "8 -0.53", "9 -0.53" } }, { 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 { 4, 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 { "13", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 5 10 11 14 17 rings", "6 11 14 18 21 26 29 rings", "6 12 15 19 22 24 27 rings", "6 13 16 20 23 25 28 rings", "6 6 10 12 13 15 16 rings" } } }, count { heavy-atom 29, 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 } } }