PC-Compounds ::= { { id { id cid 70678511 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 17, 18, 18, 19, 20 }, aid2 { 15, 16, 21, 8, 8, 15, 21, 29, 16, 21, 30, 18, 12, 13, 14, 11, 15, 16, 17, 22, 17, 23, 19, 24, 20, 25, 26, 19, 20, 27, 28 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 12, ltop 9, lbottom 23, right 17, rtop 26, rbottom 11, parity opposite, 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, 27, 28, 29, 30 }, conformers { { x { { -43449, 10, -4 }, { -17438, 10, -4 }, { -63465, 10, -4 }, { 61213, 10, -4 }, { 68711, 10, -4 }, { -53284, 10, -4 }, { -40463, 10, -4 }, { 59297, 10, -4 }, { 20072, 10, -4 }, { -29288, 10, -4 }, { -18051, 10, -4 }, { 6348, 10, -4 }, { 22437, 10, -4 }, { 30702, 10, -4 }, { -42388, 10, -4 }, { -28187, 10, -4 }, { -4825, 10, -4 }, { 46063, 10, -4 }, { 35433, 10, -4 }, { 43698, 10, -4 }, { -53136, 10, -4 }, { -18544, 10, -4 }, { 5595, 10, -4 }, { 14574, 10, -4 }, { 29037, 10, -4 }, { -2714, 10, -4 }, { 36918, 10, -4 }, { 51732, 10, -4 }, { -62456, 10, -4 }, { -40178, 10, -4 } }, y { { -23973, 10, -4 }, { 15915, 10, -4 }, { 17368, 10, -4 }, { 18985, 10, -4 }, { -794, 10, -4 }, { -3216, 10, -4 }, { 16449, 10, -4 }, { 6897, 10, -4 }, { -8341, 10, -4 }, { -4779, 10, -4 }, { -12058, 10, -4 }, { -13681, 10, -4 }, { 5067, 10, -4 }, { -16696, 10, -4 }, { -11781, 10, -4 }, { 9998, 10, -4 }, { -6266, 10, -4 }, { 1761, 10, -4 }, { 10118, 10, -4 }, { -11646, 10, -4 }, { 10674, 10, -4 }, { -22886, 10, -4 }, { -24483, 10, -4 }, { 11916, 10, -4 }, { -27168, 10, -4 }, { 4024, 10, -4 }, { 20595, 10, -4 }, { -18447, 10, -4 }, { -7586, 10, -4 }, { 26578, 10, -4 } }, z { { -173, 10, -3 }, { 1218, 10, -4 }, { 158, 10, -3 }, { -2334, 10, -4 }, { 3539, 10, -4 }, { -55, 10, -4 }, { 1394, 10, -4 }, { 431, 10, -4 }, { -751, 10, -4 }, { -304, 10, -4 }, { -925, 10, -4 }, { -1175, 10, -4 }, { -3786, 10, -4 }, { 2677, 10, -4 }, { -78, 10, -3 }, { 827, 10, -4 }, { -544, 10, -4 }, { 31, 10, -4 }, { -3396, 10, -4 }, { 3068, 10, -4 }, { 1015, 10, -4 }, { -1816, 10, -4 }, { -2273, 10, -4 }, { -6814, 10, -4 }, { 5083, 10, -4 }, { 1284, 10, -4 }, { -5886, 10, -4 }, { 5782, 10, -4 }, { -347, 10, -4 }, { 2173, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043677EF00000001" }, { 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 { 713504, 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 { 50869, 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 { "10 15 18113341911624777416", "10354089 29 18113621175331309046", "10411042 1 17979634864966442711", "10595046 47 18410291432222709042", "10730089 173 18343302569809107504", "11315181 36 17894912983280075367", "11578080 2 13613145196308706041", "12107183 9 17688023120215387794", "12236239 1 18408602578484079254", "12403259 415 17846492686105576002", "12596602 18 17822008722491756658", "12616971 3 16443071620469582023", "13167372 99 18409729539289944680", "13685833 64 8862939489539503716", "13785724 45 17906167348812947970", "14341114 176 18409454647965426711", "14933364 13 18412267233369598966", "15188451 53 15864648279066165075", "15196674 1 18410575080373392886", "15778101 99 18413393120628786659", "17980427 23 18334017220040573479", "20281389 69 18260266317544574693", "21033648 29 17988628740577542978", "21065198 48 18335414664685957170", "23272321 79 18410012160642985228", "23402539 116 18411414037857922423", "23402655 69 18342173371394034830", "23559900 14 18343294890429103921", "245318 6 17171821463771871396", "300161 21 18334573525532043335", "34797466 226 17775012313944114804", "351380 180 18408323293618708874", "3545911 37 18411138017484116854", "4073 2 18041003976982957562", "4214541 1 18410292510459759023", "4325135 7 18412543228157950815", "441001 317 18412826889088294651", "465052 167 10737285736649682272", "5104073 3 18334576823803332771", "542803 24 18413668011004134974", "59682541 35 18336554906268719491", "59755656 520 17385722508437882650", "67856867 119 18262521510498754444" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38788, 10, -2 }, { 1668, 10, -2 }, { 2, 10, 0 }, { 62, 10, -2 }, { 553, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { -574, 10, -2 }, { -91, 10, -2 }, { -115, 10, -2 }, { 1, 10, -2 }, { 1, 10, -1 }, { 2, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 835664, 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 { 2109, 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 } } } } }, 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 { "30", "1 -0.57", "10 0.03", "11 -0.15", "12 -0.18", "13 -0.15", "14 -0.15", "15 0.62", "16 0.62", "17 -0.15", "18 0.13", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.69", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.37", "4 -0.52", "5 -0.52", "6 -0.49", "7 -0.49", "8 0.91", "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 { 34, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 6 7 10 15 16 21 rings", "6 9 13 14 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }