PC-Compounds ::= { { id { id cid 171548 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 9, 10, 13, 16, 32, 16, 7, 13, 24, 8, 13, 25, 8, 9, 17, 10, 18, 11, 19, 20, 21, 12, 22, 23, 14, 26, 27, 15, 28, 29, 16, 30, 31 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 7, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 7, below 19, parity counterclockwise, 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 }, conformers { { x { { -24613, 10, -4 }, { -30282, 10, -4 }, { 59601, 10, -4 }, { 52345, 10, -4 }, { -16389, 10, -4 }, { -38653, 10, -4 }, { -17963, 10, -4 }, { -33272, 10, -4 }, { -11759, 10, -4 }, { -37881, 10, -4 }, { 1515, 10, -4 }, { 12536, 10, -4 }, { -28641, 10, -4 }, { 26265, 10, -4 }, { 37018, 10, -4 }, { 50173, 10, -4 }, { -1349, 10, -3 }, { -36671, 10, -4 }, { -10542, 10, -4 }, { -38795, 10, -4 }, { -47428, 10, -4 }, { 4936, 10, -4 }, { 371, 10, -4 }, { -7448, 10, -4 }, { -48538, 10, -4 }, { 9495, 10, -4 }, { 13643, 10, -4 }, { 29441, 10, -4 }, { 25308, 10, -4 }, { 38662, 10, -4 }, { 33792, 10, -4 }, { 68176, 10, -4 } }, y { { 19562, 10, -4 }, { -27745, 10, -4 }, { -7286, 10, -4 }, { -1562, 10, -4 }, { -10776, 10, -4 }, { -876, 10, -3 }, { 1561, 10, -4 }, { 3325, 10, -4 }, { 13861, 10, -4 }, { 15775, 10, -4 }, { 1155, 10, -3 }, { 6369, 10, -4 }, { -17026, 10, -4 }, { 4376, 10, -4 }, { -234, 10, -4 }, { -2989, 10, -4 }, { -162, 10, -4 }, { 3619, 10, -4 }, { 21751, 10, -4 }, { 24249, 10, -4 }, { 14441, 10, -4 }, { 21002, 10, -4 }, { 4536, 10, -4 }, { -14961, 10, -4 }, { -11054, 10, -4 }, { -316, 10, -3 }, { 1343, 10, -3 }, { 13772, 10, -4 }, { -2954, 10, -4 }, { 749, 10, -3 }, { -9469, 10, -4 }, { -9066, 10, -4 } }, z { { 10264, 10, -4 }, { 7862, 10, -4 }, { -8625, 10, -4 }, { 12118, 10, -4 }, { -379, 10, -4 }, { -3016, 10, -4 }, { -7847, 10, -4 }, { -8946, 10, -4 }, { -1164, 10, -4 }, { -1402, 10, -4 }, { 5864, 10, -4 }, { -341, 10, -3 }, { 2196, 10, -4 }, { 3075, 10, -4 }, { -6757, 10, -4 }, { 167, 10, -4 }, { -17704, 10, -4 }, { -19353, 10, -4 }, { -8686, 10, -4 }, { -8272, 10, -4 }, { 377, 10, -3 }, { 10286, 10, -4 }, { 1423, 10, -3 }, { 1981, 10, -4 }, { -2752, 10, -4 }, { -7878, 10, -4 }, { -11743, 10, -4 }, { 777, 10, -3 }, { 11187, 10, -4 }, { -14347, 10, -4 }, { -11688, 10, -4 }, { -4205, 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 "00029E1C00000001" }, { 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 { 299889, 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 { 46292, 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 { "10616163 171 18410013238722546214", "10680689 15 17968098594854881956", "10803635 8 17895462653173239421", "10912923 1 18040999536292364232", "11046707 91 18334010609838036116", "11315181 36 17703789198225155352", "12757275 245 18408605872291225267", "12760667 363 18337957912939151035", "13167823 11 18113616785843181570", "13675066 3 17918270961551605364", "14251764 30 17098073899082270699", "15375358 24 17775001259009635188", "15880784 105 16415186897761679878", "17834072 33 18114467842424553340", "17844677 252 17203892955555081592", "17870717 6 18410864235047171254", "19489759 90 18130220471868311420", "200 152 16272199773976901077", "20279233 1 17060340704125622060", "20432913 95 16773799195108651134", "20645477 70 16271084796804817668", "20681677 155 18410291363529638873", "21079973 296 18342735230641845832", "23402539 116 18201148889197975525", "23403322 49 18411699906612517982", "23466295 7 17605573238746147843", "23557571 272 18129949953859991132", "23559900 14 18340760524943978408", "4214541 1 18411419497035739988", "4921388 177 18040723583915615795", "5104073 3 18342174492660146080", "559249 180 18335978662653206818", "573450 72 18261946376055001440", "58051976 100 18407759227137463988", "67856867 119 18188209935547793828", "7062679 117 18409453596410426892", "90127 26 17275105007918457528", "9709674 26 18201443536643950894" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30555, 10, -2 }, { 1121, 10, -2 }, { 202, 10, -2 }, { 99, 10, -2 }, { 1965, 10, -2 }, { 81, 10, -2 }, { -7, 10, -2 }, { 262, 10, -2 }, { 4, 10, -1 }, { -315, 10, -2 }, { -66, 10, -2 }, { 11, 10, -2 }, { -4, 10, -2 }, { 38, 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 { 608128, 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 { 1828, 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, 33, 6, 31, 9, 19, 8, 27, 4, 23, 5, 30, 34, 25, 29, 15, 24, 3, 37, 14, 26, 35, 13, 2, 18, 20, 7, 11, 12, 22, 36, 17, 28, 32, 16, 10, 21 } } } } }, 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 { "16", "1 -0.46", "10 0.23", "13 0.69", "15 0.06", "16 0.66", "2 -0.57", "24 0.37", "25 0.37", "3 -0.65", "32 0.5", "4 -0.57", "5 -0.73", "6 -0.73", "7 0.3", "8 0.3", "9 0.23" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 3 4 16 anion", "4 11 12 14 15 hydrophobe", "5 1 7 8 9 10 rings", "5 5 6 7 8 13 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }