PC-Compounds ::= { { id { id cid 68224593 }, 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 }, element { o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 12, 40, 13, 14, 15, 10, 13, 19, 7, 14, 26, 8, 15, 23, 16, 24, 25, 12, 13, 14, 11, 17, 12, 18, 22, 27, 28, 29, 20, 30, 21, 31, 32, 33, 34, 21, 35, 36, 37, 38, 39 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 15, below 23, 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, 38, 39, 40 }, conformers { { x { { 45, 10, -4 }, { -4696, 10, -4 }, { 17, 10, -1 }, { 3357, 10, -3 }, { -23645, 10, -4 }, { 20749, 10, -4 }, { 352, 10, -2 }, { 41223, 10, -4 }, { -1446, 10, -4 }, { -29476, 10, -4 }, { -21292, 10, -4 }, { -6872, 10, -4 }, { -10023, 10, -4 }, { 13023, 10, -4 }, { 39782, 10, -4 }, { 36729, 10, -4 }, { -43235, 10, -4 }, { -27067, 10, -4 }, { -3224, 10, -3 }, { -48794, 10, -4 }, { -40711, 10, -4 }, { 52176, 10, -4 }, { 38344, 10, -4 }, { 52169, 10, -4 }, { 38463, 10, -4 }, { 16239, 10, -4 }, { 41696, 10, -4 }, { 39283, 10, -4 }, { 25929, 10, -4 }, { -49972, 10, -4 }, { -21048, 10, -4 }, { -36824, 10, -4 }, { -39908, 10, -4 }, { -26554, 10, -4 }, { -59432, 10, -4 }, { -44984, 10, -4 }, { 60466, 10, -4 }, { 54886, 10, -4 }, { 50249, 10, -4 }, { 9366, 10, -4 } }, y { { 19311, 10, -4 }, { -28094, 10, -4 }, { -11578, 10, -4 }, { 21432, 10, -4 }, { -15414, 10, -4 }, { -1364, 10, -4 }, { -1706, 10, -4 }, { -2136, 10, -4 }, { -4807, 10, -4 }, { -2518, 10, -4 }, { 8868, 10, -4 }, { 738, 10, -3 }, { -17107, 10, -4 }, { -6349, 10, -4 }, { 10815, 10, -4 }, { -14354, 10, -4 }, { -931, 10, -4 }, { 21568, 10, -4 }, { -27226, 10, -4 }, { 11721, 10, -4 }, { 22978, 10, -4 }, { 951, 10, -3 }, { -10461, 10, -4 }, { -2141, 10, -4 }, { 6896, 10, -4 }, { 3083, 10, -4 }, { -14563, 10, -4 }, { -23588, 10, -4 }, { -14258, 10, -4 }, { -9435, 10, -4 }, { 3062, 10, -3 }, { -27898, 10, -4 }, { -26568, 10, -4 }, { -36416, 10, -4 }, { 12746, 10, -4 }, { 32852, 10, -4 }, { 5866, 10, -4 }, { 19284, 10, -4 }, { 2608, 10, -4 }, { 17479, 10, -4 } }, z { { 2952, 10, -4 }, { 547, 10, -3 }, { 17185, 10, -4 }, { 3498, 10, -4 }, { 126, 10, -3 }, { -3437, 10, -4 }, { -3289, 10, -4 }, { -1732, 10, -3 }, { 4315, 10, -4 }, { -706, 10, -4 }, { -108, 10, -4 }, { 2528, 10, -4 }, { 3742, 10, -4 }, { 6847, 10, -4 }, { 4034, 10, -4 }, { -25208, 10, -4 }, { -3228, 10, -4 }, { -2043, 10, -4 }, { 65, 10, -3 }, { -5123, 10, -4 }, { -4529, 10, -4 }, { 12511, 10, -4 }, { 2513, 10, -4 }, { -1664, 10, -3 }, { -2291, 10, -3 }, { -11387, 10, -4 }, { -34961, 10, -4 }, { -19911, 10, -4 }, { -26972, 10, -4 }, { -3786, 10, -4 }, { -1653, 10, -4 }, { -9267, 10, -4 }, { 8432, 10, -4 }, { 2332, 10, -4 }, { -7058, 10, -4 }, { -5996, 10, -4 }, { 6397, 10, -4 }, { 16599, 10, -4 }, { 20759, 10, -4 }, { 498, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0411065100000001" }, { 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 { 581387, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40621, 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 { "10319926 262 18267282383779333152", "10411042 1 17543347610670023259", "10498660 4 18409164385780962613", "10646746 165 18409165532753456456", "10670039 82 17823431400407368692", "12173636 292 18335415755770830111", "12236239 1 17531241760293380674", "12390115 104 18198072387339769697", "12788726 201 16809006807181827946", "13544592 145 18342747269245142798", "14251757 17 18272940388257030356", "14790565 3 18339084770666165065", "15196674 1 18336541745893286216", "15375358 24 18272086119393744260", "18186145 218 18270691878430641336", "19784866 240 15123234260972841452", "200 152 16199876072650328454", "20645477 56 18410294726404401481", "20645477 70 17060345089482131014", "22122407 14 15285650850189903789", "22182313 1 18271257100390418990", "23227448 37 18337950190097089253", "23366157 5 17535749590538170443", "23402539 116 18339349864320162022", "23526113 38 17847061073239622050", "23557571 272 18341336703232627690", "23559900 14 18343586214197970438", "2748010 2 18121767590310227499", "2838139 119 16081628021247573207", "3472631 163 18187649145630223404", "474 4 16950568765874480962", "4990 188 18202002088381997292", "5104073 3 18115588128708985289", "5281201 14 17988649558083838964", "633830 44 18200586987179592629", "9709674 26 18271810146053875228", "9981440 41 18260823787594779611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41931, 10, -2 }, { 1025, 10, -2 }, { 266, 10, -2 }, { 134, 10, -2 }, { 367, 10, -2 }, { 64, 10, -2 }, { 63, 10, -2 }, { -364, 10, -2 }, { 209, 10, -2 }, { -195, 10, -2 }, { -16, 10, -2 }, { 222, 10, -2 }, { 49, 10, -2 }, { 166, 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 { 887306, 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 { 2335, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 7, 24, 17, 8, 21, 2, 20, 19, 6, 26, 15, 16, 11, 4, 5, 25, 27, 3, 9, 13, 10, 18, 22, 23, 14 } } } } }, 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 { "26", "1 -0.53", "10 0.12", "11 0.03", "12 0.05", "13 0.62", "14 0.62", "15 0.45", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.06", "26 0.37", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "4 -0.57", "40 0.45", "5 -0.48", "6 -0.73", "7 0.36", "9 0.03" } }, { 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 { 5, 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 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 10 11 17 18 20 21 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }