PC-Compounds ::= { { id { id cid 17577457 }, 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, 38, 39, 40, 41, 42 }, element { f, o, o, n, n, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 28, 22, 42, 27, 5, 10, 14, 11, 29, 10, 17, 17, 38, 39, 26, 10, 11, 12, 16, 13, 15, 17, 26, 20, 21, 18, 19, 30, 31, 32, 22, 33, 23, 34, 24, 35, 25, 36, 27, 27, 37, 28, 40, 28, 41 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, triple, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 12, ltop 9, lbottom 13, right 15, rtop 18, rbottom 19, parity same, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -76883, 10, -4 }, { 61154, 10, -4 }, { 62443, 10, -4 }, { -22066, 10, -4 }, { -15955, 10, -4 }, { -12327, 10, -4 }, { -2336, 10, -4 }, { 32703, 10, -4 }, { 1548, 10, -4 }, { -11691, 10, -4 }, { -2182, 10, -4 }, { 13565, 10, -4 }, { 11752, 10, -4 }, { -36075, 10, -4 }, { 2573, 10, -3 }, { 6124, 10, -4 }, { -758, 10, -4 }, { 37643, 10, -4 }, { 27048, 10, -4 }, { -41798, 10, -4 }, { -44138, 10, -4 }, { 49846, 10, -4 }, { 3907, 10, -3 }, { -55583, 10, -4 }, { -57924, 10, -4 }, { 23329, 10, -4 }, { 51402, 10, -4 }, { -63645, 10, -4 }, { -2072, 10, -3 }, { 8938, 10, -4 }, { 13406, 10, -4 }, { -701, 10, -4 }, { 38204, 10, -4 }, { 20963, 10, -4 }, { -35862, 10, -4 }, { -39909, 10, -4 }, { 40054, 10, -4 }, { 5611, 10, -4 }, { -11735, 10, -4 }, { -60053, 10, -4 }, { -64204, 10, -4 }, { 68792, 10, -4 } }, y { { -756, 10, -4 }, { -7939, 10, -4 }, { 19997, 10, -4 }, { 6798, 10, -4 }, { 1885, 10, -3 }, { -15482, 10, -4 }, { -36992, 10, -4 }, { -33043, 10, -4 }, { 4766, 10, -4 }, { -2565, 10, -4 }, { 17663, 10, -4 }, { -3125, 10, -4 }, { -17775, 10, -4 }, { 487, 10, -3 }, { 2595, 10, -4 }, { 29797, 10, -4 }, { -23263, 10, -4 }, { -566, 10, -3 }, { 17065, 10, -4 }, { -7054, 10, -4 }, { 14895, 10, -4 }, { -155, 10, -4 }, { 22919, 10, -4 }, { -8953, 10, -4 }, { 12996, 10, -4 }, { -2621, 10, -3 }, { 14691, 10, -4 }, { 1071, 10, -4 }, { 27255, 10, -4 }, { 35321, 10, -4 }, { 29109, 10, -4 }, { 37155, 10, -4 }, { -14289, 10, -4 }, { 21964, 10, -4 }, { -1495, 10, -3 }, { 24235, 10, -4 }, { 33443, 10, -4 }, { -43247, 10, -4 }, { -40729, 10, -4 }, { -18209, 10, -4 }, { 20787, 10, -4 }, { -1924, 10, -4 } }, z { { -2591, 10, -4 }, { -2997, 10, -4 }, { -1995, 10, -4 }, { 1218, 10, -4 }, { 235, 10, -3 }, { -24, 10, -3 }, { -682, 10, -4 }, { 777, 10, -4 }, { 1506, 10, -4 }, { 711, 10, -4 }, { 2822, 10, -4 }, { 873, 10, -4 }, { 429, 10, -4 }, { 254, 10, -4 }, { 163, 10, -4 }, { 5098, 10, -4 }, { -169, 10, -4 }, { -1088, 10, -4 }, { 639, 10, -4 }, { 4688, 10, -4 }, { -5139, 10, -4 }, { -1814, 10, -4 }, { -59, 10, -4 }, { 3729, 10, -4 }, { -6098, 10, -4 }, { 621, 10, -4 }, { -1342, 10, -4 }, { -1665, 10, -4 }, { 5344, 10, -4 }, { -393, 10, -3 }, { 13216, 10, -4 }, { 972, 10, -3 }, { -748, 10, -3 }, { -6853, 10, -4 }, { 9184, 10, -4 }, { -8744, 10, -4 }, { -2538, 10, -4 }, { -663, 10, -4 }, { -1097, 10, -4 }, { 7233, 10, -4 }, { -10314, 10, -4 }, { -3351, 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 "010C35F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2013871, 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 { 55925, 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 { "10050765 1 18194120703077035849", "10411042 1 17978228249896403330", "10693767 8 18059853913739610534", "10835480 77 18262511499726501085", "10967382 1 18411420596916217114", "1100329 8 18268993270336304040", "11135609 187 18411699906618273705", "11421498 54 16916796132472247275", "11488393 25 17843699780368830271", "11578080 2 16807555194487832461", "11719270 70 18410848850326786090", "11963148 33 18335695087633661515", "12236239 1 17775569723880483849", "12730499 353 18409452487644310730", "12788726 201 17560808701358448825", "12838862 33 18339625833344562784", "13140716 1 18053102010380496360", "13402501 40 18335702758518162937", "14790565 3 18411423929131090889", "15131766 46 16445332337558787588", "15196674 1 18410575101848385296", "15483637 11 18122343746798421891", "15849732 13 18113901593245249908", "15927050 60 17694781118201795476", "16728300 4 17462254982469139450", "17492 89 18124313796677894078", "18608769 82 18262804090236783851", "18681886 176 18336824294332466921", "19591789 44 18267024053632364875", "20028762 73 18201438034917919486", "20554085 129 18059560435156936904", "21033650 10 16154838899445217757", "21236236 1 18268430307936103463", "21267235 1 18341057337227238724", "21279426 13 18411422808428878830", "21344244 181 17632028480700709438", "21521721 280 18342462581480336345", "23559900 14 18121492462667660267", "23569917 315 18341900670973044486", "255183 451 17913215261127639630", "27425 322 17241052140737335036", "3004659 81 18260547810313071224", "3178227 256 18338247058668884873", "335352 9 18410858759639147518", "338550 245 18263084477499656516", "34934 24 18412260657558637854", "350125 39 18337671923671626636", "4073 2 18113905983218758531", "4340502 62 18411136939568716574", "484989 97 18338526347264680826", "5104073 3 18261398785220986377", "5486654 2 18412267267592388716", "59755656 215 18409170978677295854", "6138700 20 18410576154410615974", "6669772 16 18202570579154915814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53231, 10, -2 }, { 1481, 10, -2 }, { 333, 10, -2 }, { 65, 10, -2 }, { 1289, 10, -2 }, { 178, 10, -2 }, { 0, 10, 0 }, { -391, 10, -2 }, { -19, 10, -1 }, { -294, 10, -2 }, { 13, 10, -2 }, { 18, 10, -2 }, { -7, 10, -2 }, { 35, 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 { 1195747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2813, 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 { "37", "1 -0.19", "10 0.49", "11 -0.04", "13 0.06", "14 0.1", "16 0.14", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.49", "27 0.54", "28 0.19", "29 0.4", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.15", "40 0.15", "41 0.15", "42 0.45", "5 -0.5", "6 -0.62", "7 -0.9", "8 -0.56", "9 0.01" } }, { 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 { 14, 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 { "11", "1 2 donor", "1 3 acceptor", "1 5 donor", "1 7 cation", "1 7 donor", "1 8 acceptor", "3 4 6 10 cation", "5 4 5 9 10 11 rings", "6 14 20 21 24 25 28 rings", "6 15 18 19 22 23 27 rings", "6 6 9 10 12 13 17 rings" } } }, count { heavy-atom 28, 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 21 } } }