PC-Compounds ::= { { id { id cid 71382022 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15 }, aid2 { 16, 5, 5, 17, 11, 16, 17, 24, 17, 25, 26, 9, 10, 14, 12, 18, 13, 19, 12, 13, 20, 21, 15, 22, 16, 23 }, order { double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 14, ltop 8, lbottom 22, right 15, rtop 16, rbottom 23, parity any, 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 }, conformers { { x { { 32968, 10, -4 }, { -53115, 10, -4 }, { -57852, 10, -4 }, { 58957, 10, -4 }, { -49567, 10, -4 }, { 38764, 10, -4 }, { 58873, 10, -4 }, { -8597, 10, -4 }, { -12772, 10, -4 }, { -17997, 10, -4 }, { -35746, 10, -4 }, { -26346, 10, -4 }, { -31571, 10, -4 }, { 5744, 10, -4 }, { 15687, 10, -4 }, { 29868, 10, -4 }, { 52702, 10, -4 }, { -5838, 10, -4 }, { -14919, 10, -4 }, { -29244, 10, -4 }, { -38608, 10, -4 }, { 7978, 10, -4 }, { 1394, 10, -3 }, { 35033, 10, -4 }, { 53536, 10, -4 }, { 68984, 10, -4 } }, y { { -15877, 10, -4 }, { 1631, 10, -3 }, { -4731, 10, -4 }, { -5203, 10, -4 }, { 4412, 10, -4 }, { 6415, 10, -4 }, { 17476, 10, -4 }, { -5134, 10, -4 }, { 8026, 10, -4 }, { -15129, 10, -4 }, { 1196, 10, -4 }, { 11192, 10, -4 }, { -11963, 10, -4 }, { -8478, 10, -4 }, { 396, 10, -4 }, { -4158, 10, -4 }, { 5251, 10, -4 }, { 16091, 10, -4 }, { -25436, 10, -4 }, { 2154, 10, -3 }, { -20006, 10, -4 }, { -18995, 10, -4 }, { 1092, 10, -3 }, { 15755, 10, -4 }, { 25996, 10, -4 }, { 1828, 10, -3 } }, z { { -2507, 10, -4 }, { -1156, 10, -4 }, { 2935, 10, -4 }, { -625, 10, -4 }, { 66, 10, -3 }, { 1141, 10, -4 }, { 3051, 10, -4 }, { -935, 10, -4 }, { -2924, 10, -4 }, { 1579, 10, -4 }, { 121, 10, -4 }, { -2395, 10, -4 }, { 2108, 10, -4 }, { -148, 10, -3 }, { 19, 10, -4 }, { -625, 10, -4 }, { 1034, 10, -4 }, { -5115, 10, -4 }, { 3165, 10, -4 }, { -4036, 10, -4 }, { 4093, 10, -4 }, { -3116, 10, -4 }, { 1933, 10, -4 }, { 2628, 10, -4 }, { 4401, 10, -4 }, { 324, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0441340600000001" }, { 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 { 466963, 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 { 40732, 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 { "10014705 185 18411135848662814911", "117890 112 18411419496729628864", "12107183 9 17615965513450612202", "12236239 1 17603585222737835418", "12616971 3 16081093705060677446", "13214271 11 18411419535933025967", "13533116 47 14764073307814272590", "14251732 16 18338236071535990235", "15048467 5 18413388739234909945", "15196674 1 18410012100629721463", "15501527 16 18412263956019343424", "17834072 33 18059852895773818622", "17834076 25 18202845456771175826", "187816 3 14477242665187377135", "200 152 17561361777456050671", "20281389 69 18334293162725229888", "20645477 56 18408602565235024679", "20645477 70 17845940615605483166", "20767249 213 18411418427330095525", "23402539 116 18413101771295519959", "23402655 69 18131630062738425887", "23559900 14 18412262818412419394", "26918003 58 14562533981192943625", "2916195 48 18408882944937247513", "300161 21 18408879637828182286", "3545911 37 18410013230453890846", "4073 2 18041002890751760130", "4214541 1 18410012134720220110", "42788 4 18410856559645064326", "449060 50 18409165515536560310", "465052 167 11097854078051953896", "5104073 3 18261397685229570563", "542803 24 16917071057433667186", "59682541 35 18335429019246830747", "59755656 520 17240201036547859794", "77779 3 18410856560246652414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31143, 10, -2 }, { 1431, 10, -2 }, { 149, 10, -2 }, { 61, 10, -2 }, { 876, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { 438, 10, -2 }, { 109, 10, -2 }, { -9, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { 48, 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 { 650113, 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 { 1761, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 7, 10, 8, 4, 5, 6, 3, 2 } } } } }, 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 -0.57", "10 -0.15", "11 0.13", "12 -0.15", "13 -0.15", "14 -0.18", "15 -0.14", "16 0.62", "17 0.69", "18 0.15", "19 0.15", "2 -0.52", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.37", "25 0.37", "26 0.37", "3 -0.52", "4 -0.57", "5 0.91", "6 -0.49", "7 -0.8", "8 0.03", "9 -0.15" } }, { 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 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }