PC-Compounds ::= { { id { id cid 67560176 }, 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 }, element { s, o, n, n, 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, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 9, 12, 9, 12, 28, 14, 6, 7, 8, 10, 11, 20, 21, 9, 14, 22, 23, 24, 25, 26, 27, 13, 15, 16, 17, 29, 18, 30, 19, 31, 19, 32, 33 }, order { single, single, double, single, single, single, triple, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 16091, 10, -4 }, { -11336, 10, -4 }, { -4638, 10, -4 }, { 13953, 10, -4 }, { 32068, 10, -4 }, { 32338, 10, -4 }, { 43385, 10, -4 }, { 19254, 10, -4 }, { 9484, 10, -4 }, { 44851, 10, -4 }, { 50586, 10, -4 }, { -14062, 10, -4 }, { -28009, 10, -4 }, { 16327, 10, -4 }, { -37886, 10, -4 }, { -31506, 10, -4 }, { -51261, 10, -4 }, { -4488, 10, -3 }, { -54758, 10, -4 }, { 50608, 10, -4 }, { 40022, 10, -4 }, { 43418, 10, -4 }, { 53008, 10, -4 }, { 48102, 10, -4 }, { 54784, 10, -4 }, { 58792, 10, -4 }, { 43739, 10, -4 }, { -7919, 10, -4 }, { -35379, 10, -4 }, { -24233, 10, -4 }, { -58953, 10, -4 }, { -47621, 10, -4 }, { -65174, 10, -4 } }, y { { -14769, 10, -4 }, { -20548, 10, -4 }, { 1936, 10, -4 }, { 36091, 10, -4 }, { -8652, 10, -4 }, { 512, 10, -3 }, { -18176, 10, -4 }, { 10726, 10, -4 }, { 1023, 10, -4 }, { 13108, 10, -4 }, { -19629, 10, -4 }, { -8444, 10, -4 }, { -4354, 10, -4 }, { 24732, 10, -4 }, { -12609, 10, -4 }, { 7835, 10, -4 }, { -8675, 10, -4 }, { 1177, 10, -3 }, { 3514, 10, -4 }, { -14953, 10, -4 }, { -28116, 10, -4 }, { 22415, 10, -4 }, { 7731, 10, -4 }, { 15689, 10, -4 }, { -10085, 10, -4 }, { -26818, 10, -4 }, { -23202, 10, -4 }, { 11549, 10, -4 }, { -22123, 10, -4 }, { 14419, 10, -4 }, { -15097, 10, -4 }, { 21219, 10, -4 }, { 657, 10, -3 } }, z { { 1279, 10, -4 }, { 67, 10, -3 }, { 232, 10, -4 }, { 901, 10, -4 }, { 1981, 10, -4 }, { 1914, 10, -4 }, { 2554, 10, -4 }, { 1279, 10, -4 }, { 883, 10, -4 }, { 2445, 10, -4 }, { -10878, 10, -4 }, { 155, 10, -4 }, { -311, 10, -4 }, { 1069, 10, -4 }, { 5062, 10, -4 }, { -612, 10, -3 }, { 4626, 10, -4 }, { -6556, 10, -4 }, { -1183, 10, -4 }, { 10148, 10, -4 }, { 5764, 10, -4 }, { 8035, 10, -4 }, { 7367, 10, -4 }, { -7688, 10, -4 }, { -14217, 10, -4 }, { -9992, 10, -4 }, { -18644, 10, -4 }, { 352, 10, -4 }, { 9682, 10, -4 }, { -10774, 10, -4 }, { 8815, 10, -4 }, { -11157, 10, -4 }, { -154, 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 "0406E2F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 437524, 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 { 30446, 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 { "10366900 7 17530684303719305619", "10608611 8 18335416928439287393", "11471102 20 18411134744782418762", "116883 192 18269839710133371684", "12236239 1 17704070694829423291", "12403259 226 18335697256649343069", "12403259 415 18186796951119765221", "12507557 5 18411979170081829129", "12507560 40 18407759252938857639", "12916754 54 18339364166930756867", "13134695 92 17704063010616388752", "13533116 47 17775284945942248690", "13675066 3 18410008866434938731", "14341114 176 18409736166361107449", "14866123 147 17475798645739249306", "15081414 286 18412829105524093104", "15099037 51 18410575050340751151", "15196674 1 18409446985933479803", "15788980 27 17561079185692891231", "1601671 61 18337388344388158068", "17349148 13 17560808722933225527", "17492 89 18267583696588289887", "17804303 29 18261114058526965455", "17834072 8 18410010992306704191", "17844677 252 18411143519696029609", "18186145 218 17894621565717669131", "18335252 114 18340194199620977381", "200 152 18060697295488021699", "20645477 70 18342740698125002014", "20832881 197 18260828142464588690", "21065198 57 18336546109753904803", "21267235 1 18340212899201539554", "21279426 13 18337388214916497957", "21285901 2 17986681363930386942", "21478907 32 18050849914731168490", "221357 26 18408881815672085141", "221490 88 18335708302846240626", "2215653 11 18411416172657219687", "22289505 5 18410570686959894644", "23402539 116 17917422104278371597", "23559900 14 18411978078695847291", "3004659 81 18114467756594097262", "335352 9 18410572842848633735", "34934 24 18341043121112251314", "351380 180 18409444804554291109", "3545911 37 18340206387777625560", "4214541 1 18408321077906188027", "5104073 3 18408884040306681731", "5281201 14 18408323306545958357", "633830 44 18186513323958568839", "6443956 14 18410014312780322798", "77779 3 18335420188266626619", "8863177 126 18042420169191893579", "90127 26 18186527600381966017", "9709674 26 18264490753135858531", "9971528 1 18271802424008748808", "9981440 41 17546999088869835088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37903, 10, -2 }, { 1194, 10, -2 }, { 267, 10, -2 }, { 76, 10, -2 }, { 675, 10, -2 }, { 184, 10, -2 }, { 8, 10, -2 }, { -283, 10, -2 }, { 9, 10, -1 }, { -264, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { -12, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 793043, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2147, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 9, 13, 15, 7, 5, 14, 4, 12, 11, 10, 3, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.18", "12 0.54", "13 0.09", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "28 0.37", "29 0.15", "3 -0.49", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.56", "5 -0.14", "6 -0.18", "7 0.18", "8 0.02", "9 0.1" } }, { 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 { 4, 10, 0 } }, { 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 { "6", "1 11 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "5 1 5 6 8 9 rings", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 3 } } }