PC-Compounds ::= { { id { id cid 67839480 }, 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 { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 10, 13, 33, 14, 5, 9, 10, 6, 7, 8, 19, 20, 21, 22, 23, 24, 25, 26, 27, 11, 12, 14, 13, 15, 17, 28, 16, 16, 18, 29, 30, 18, 31, 32 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, 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 { { -25253, 10, -4 }, { 25288, 10, -4 }, { -6024, 10, -4 }, { -9605, 10, -4 }, { -1994, 10, -3 }, { -30962, 10, -4 }, { -13706, 10, -4 }, { -25834, 10, -4 }, { 3952, 10, -4 }, { -13898, 10, -4 }, { 15379, 10, -4 }, { 5985, 10, -4 }, { 15194, 10, -4 }, { -4059, 10, -4 }, { 28195, 10, -4 }, { 6686, 10, -4 }, { 18733, 10, -4 }, { 29868, 10, -4 }, { -36896, 10, -4 }, { -27076, 10, -4 }, { -38583, 10, -4 }, { -21212, 10, -4 }, { -5405, 10, -4 }, { -11569, 10, -4 }, { -32751, 10, -4 }, { -18599, 10, -4 }, { -31615, 10, -4 }, { -1765, 10, -4 }, { 372, 10, -2 }, { 742, 10, -3 }, { 19901, 10, -4 }, { 39836, 10, -4 }, { 24428, 10, -4 } }, y { { -15538, 10, -4 }, { -18129, 10, -4 }, { -26431, 10, -4 }, { 1979, 10, -4 }, { 11867, 10, -4 }, { 5147, 10, -4 }, { 2334, 10, -3 }, { 17343, 10, -4 }, { 6624, 10, -4 }, { -11149, 10, -4 }, { -135, 10, -3 }, { 20043, 10, -4 }, { -15198, 10, -4 }, { -2107, 10, -3 }, { 431, 10, -3 }, { -2468, 10, -3 }, { 25398, 10, -4 }, { 17494, 10, -4 }, { 12818, 10, -4 }, { -1336, 10, -4 }, { 5, 10, -4 }, { 2706, 10, -3 }, { 20425, 10, -4 }, { 32575, 10, -4 }, { 256, 10, -2 }, { 20817, 10, -4 }, { 9559, 10, -4 }, { 26576, 10, -4 }, { -1589, 10, -4 }, { -34998, 10, -4 }, { 35602, 10, -4 }, { 21514, 10, -4 }, { -27458, 10, -4 } }, z { { -103, 10, -4 }, { -15627, 10, -4 }, { 17384, 10, -4 }, { -432, 10, -4 }, { -3565, 10, -4 }, { -11818, 10, -4 }, { -11597, 10, -4 }, { 9484, 10, -4 }, { 1135, 10, -4 }, { 1475, 10, -4 }, { -1369, 10, -4 }, { 5141, 10, -4 }, { -6598, 10, -4 }, { 6619, 10, -4 }, { 652, 10, -4 }, { -2576, 10, -4 }, { 699, 10, -3 }, { 4806, 10, -4 }, { -16992, 10, -4 }, { -19764, 10, -4 }, { -5865, 10, -4 }, { -18742, 10, -4 }, { -18145, 10, -4 }, { -6144, 10, -4 }, { 7441, 10, -4 }, { 16868, 10, -4 }, { 14629, 10, -4 }, { 8847, 10, -4 }, { -1011, 10, -4 }, { -5784, 10, -4 }, { 10521, 10, -4 }, { 6334, 10, -4 }, { -18248, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040B25F800000001" }, { 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 { 1061428, 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 { 30459, 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 { "10967382 1 18340204094244204712", "12553582 1 17694785116536331710", "13132413 78 17686310115612083522", "13140716 1 18338800005152837234", "13294875 104 17901079963569154368", "13380535 76 18339631339017505712", "13897977 150 18411694400559344597", "14251711 518 17547849659844769621", "14251745 187 18341039787558441544", "14817 1 14320094029358125070", "15490181 7 18190173482408702149", "15490181 8 18340487858607425696", "15852999 172 18192688211182407732", "16945 1 18052820243308956110", "17775402 16 17543630825033661140", "19868273 325 17113529879655992736", "20510252 161 18126000713665621241", "20588541 1 18194967563211004465", "20645477 70 18199449005856761949", "20871998 184 17834394901108855121", "21041028 32 17041494812732186011", "21501502 16 18411980277829963328", "21524375 3 18337940255805688498", "21947302 44 18341323435930905326", "22112679 90 17044290866248196634", "22344851 341 18337668620514858691", "22721475 48 18194690499260788800", "22802520 49 18412834576768596199", "2334 1 18410575101879890856", "23388829 49 15674342929118542632", "23402539 116 18049704502360456967", "23419403 2 16979339720903340637", "23559900 14 18271258170971328460", "238 59 17904722692910996501", "25 1 18339644430051476292", "2748010 2 18337678614798124775", "2803657 2 16753242411856343884", "34934 24 17622155763767479284", "5255222 1 18118408345520832069", "5262128 65 17844806975613107037", "7364860 26 18200869574135835028", "7832392 63 17841432527462584841", "81228 2 18044390536999158899", "8809292 202 18408885170041484744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34784, 10, -2 }, { 417, 10, -2 }, { 34, 10, -1 }, { 116, 10, -2 }, { 22, 10, -2 }, { 65, 10, -2 }, { -2, 10, -2 }, { -155, 10, -2 }, { -62, 10, -2 }, { -54, 10, -2 }, { 55, 10, -2 }, { 19, 10, -2 }, { 27, 10, -2 }, { 101, 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 { 753279, 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 { 1882, 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 } } } } }, 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 { "21", "1 -0.57", "10 0.63", "11 0.03", "12 -0.15", "13 0.05", "14 0.56", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "2 -0.53", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 -0.48", "5 0.3", "9 0.12" } }, { 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 { 1, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "4 5 6 7 8 hydrophobe", "6 9 11 12 15 17 18 rings", "7 4 9 10 11 13 14 16 rings" } } }, count { heavy-atom 18, 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 } } }