PC-Compounds ::= { { id { id cid 54678826 }, 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 }, element { o, o, o, n, n, n, 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, 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, 14, 14, 15, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 12, 35, 11, 16, 7, 9, 11, 16, 19, 34, 19, 24, 8, 13, 12, 14, 15, 25, 26, 11, 12, 16, 17, 27, 18, 28, 29, 30, 31, 18, 32, 33, 20, 21, 22, 23, 36, 37, 38, 39, 24, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 1722, 10, -4 }, { 7318, 10, -4 }, { -13794, 10, -4 }, { 25908, 10, -4 }, { -18799, 10, -4 }, { -39438, 10, -4 }, { 31472, 10, -4 }, { 23138, 10, -4 }, { 34647, 10, -4 }, { 3683, 10, -4 }, { 12413, 10, -4 }, { 8837, 10, -4 }, { 45113, 10, -4 }, { 28648, 10, -4 }, { 37681, 10, -4 }, { -10625, 10, -4 }, { 5041, 10, -3 }, { 42177, 10, -4 }, { -32959, 10, -4 }, { -39318, 10, -4 }, { -53222, 10, -4 }, { -31829, 10, -4 }, { -60241, 10, -4 }, { -52946, 10, -4 }, { 43767, 10, -4 }, { 29755, 10, -4 }, { 52115, 10, -4 }, { 22682, 10, -4 }, { 44139, 10, -4 }, { 42651, 10, -4 }, { 28442, 10, -4 }, { 6097, 10, -3 }, { 46259, 10, -4 }, { -14187, 10, -4 }, { 3839, 10, -4 }, { -58733, 10, -4 }, { -25609, 10, -4 }, { -25544, 10, -4 }, { -38611, 10, -4 }, { -71079, 10, -4 }, { -57945, 10, -4 } }, y { { 19752, 10, -4 }, { -26857, 10, -4 }, { -14092, 10, -4 }, { -13108, 10, -4 }, { 639, 10, -4 }, { -6971, 10, -4 }, { 19, 10, -4 }, { 10766, 10, -4 }, { -24249, 10, -4 }, { -4024, 10, -4 }, { -15649, 10, -4 }, { 838, 10, -3 }, { 2461, 10, -4 }, { 23697, 10, -4 }, { -24286, 10, -4 }, { -6475, 10, -4 }, { 15331, 10, -4 }, { 25956, 10, -4 }, { 705, 10, -4 }, { 856, 10, -3 }, { 8535, 10, -4 }, { 16881, 10, -4 }, { 767, 10, -4 }, { -6739, 10, -4 }, { -24018, 10, -4 }, { -33729, 10, -4 }, { -5428, 10, -4 }, { 32334, 10, -4 }, { -32773, 10, -4 }, { -15208, 10, -4 }, { -25327, 10, -4 }, { 17014, 10, -4 }, { 35987, 10, -4 }, { 642, 10, -3 }, { 26643, 10, -4 }, { 145, 10, -2 }, { 24295, 10, -4 }, { 10596, 10, -4 }, { 22406, 10, -4 }, { 592, 10, -4 }, { -12966, 10, -4 } }, z { { 9307, 10, -4 }, { 802, 10, -4 }, { 17027, 10, -4 }, { -942, 10, -4 }, { -653, 10, -4 }, { 8115, 10, -4 }, { -11, 10, -4 }, { 3459, 10, -4 }, { -459, 10, -3 }, { 5237, 10, -4 }, { 1515, 10, -4 }, { 6081, 10, -4 }, { -249, 10, -3 }, { 4363, 10, -4 }, { -19429, 10, -4 }, { 7968, 10, -4 }, { -1551, 10, -4 }, { 1876, 10, -4 }, { -934, 10, -4 }, { -10413, 10, -4 }, { -10619, 10, -4 }, { -2026, 10, -3 }, { -1469, 10, -4 }, { 761, 10, -3 }, { 1474, 10, -4 }, { -2067, 10, -4 }, { -5034, 10, -4 }, { 7179, 10, -4 }, { -21909, 10, -4 }, { -22925, 10, -4 }, { -25228, 10, -4 }, { -3451, 10, -4 }, { 2669, 10, -4 }, { -7624, 10, -4 }, { 2786, 10, -4 }, { -17837, 10, -4 }, { -15132, 10, -4 }, { -26655, 10, -4 }, { -26859, 10, -4 }, { -1444, 10, -4 }, { 14955, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342552A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 78217, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40626, 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 18052543171481546926", "10498660 4 17386274386529850893", "10670039 82 16588590781783179718", "10693767 8 17846507981101737854", "11595378 159 16081354242367115181", "12236239 1 17060626598507271819", "12403259 415 18186524280715078823", "12730499 353 18409171038384649922", "12769317 202 18340761628570952632", "12788726 201 16845302600958149001", "12916748 109 17458345230277921393", "13140716 1 18126848433658153906", "13402501 40 18260263083534765437", "13911987 19 18127143080836032320", "14251757 17 18334571296354436905", "15081414 286 18410864273454495808", "15475509 35 13038916469604693692", "15961568 22 17458347484909484260", "17844677 252 18340492158228105781", "1813 80 17344920615668296262", "18186145 218 18188493471527719595", "20612939 158 18343022168410736067", "20645477 56 18187645842641707547", "20645477 70 18343588421457960014", "21033648 29 18261379101038494609", "21033650 10 16661493878719777004", "21120745 212 16455986170659895018", "21285901 2 18335137570765740940", "221357 26 18339918230359654357", "22182313 1 18189916342458559474", "22289505 5 18411133615459493940", "23557571 272 17821731645683187669", "23559900 14 17822297851095445990", "239999 70 18412827950019596022", "266924 87 18341055120977303920", "335352 9 18411984685373614670", "341906 21 16443340945168149261", "34797466 226 18412263930966958159", "4072396 5 18339348735250224424", "42630746 31 18342457045536308762", "46194498 28 18260832626268066461", "495365 180 18059003016873777992", "5104073 3 17895192156834778729", "5281201 14 18410010992427874181", "59755656 215 18409451397234249020", "633830 44 18336537227835240311", "70251023 43 17914627063853046278", "7164475 11 17845380946817028848", "8272917 22 18272093798884992366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46136, 10, -2 }, { 1251, 10, -2 }, { 27, 10, -1 }, { 13, 10, -1 }, { 1164, 10, -2 }, { 41, 10, -2 }, { -48, 10, -2 }, { -26, 10, -1 }, { -271, 10, -2 }, { -404, 10, -2 }, { -42, 10, -2 }, { 71, 10, -2 }, { 17, 10, -2 }, { 229, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1004905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 249, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 6, 19, 14, 1, 12, 7, 11, 13, 16, 5, 15, 17, 18, 20, 3, 9, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.53", "10 0.03", "11 0.62", "12 0.05", "13 -0.15", "14 -0.15", "16 0.62", "17 -0.15", "18 -0.15", "19 0.43", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.14", "23 -0.15", "24 0.16", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.37", "35 0.45", "36 0.15", "4 -0.48", "40 0.15", "41 0.15", "5 -0.55", "6 -0.62", "7 0.12", "8 0.03", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 4 7 8 10 11 12 rings", "6 6 19 20 21 23 24 rings", "6 7 8 13 14 17 18 rings" } } }, count { heavy-atom 24, 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 11 } } }