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Showing structure for CHEM012839: Grotan
104556 -OEChem-10091910273D 36 36 0 0 0 0 0 0 0999 V2000 -4.9816 0.6298 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 3.9801 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -4.6219 0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -0.1447 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 1.2810 -0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -1.1296 -0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 1.1307 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -1.2694 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 0.1502 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.2893 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 2.5531 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -2.2520 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6489 0.8191 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 2.7267 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -3.5636 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 1.9719 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 1.2098 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -1.3508 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -2.1678 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 0.1999 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 0.1636 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -0.2931 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -1.2519 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 2.6351 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 3.3888 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 -2.3058 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -2.1242 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 0.8023 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 1.8140 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 2.7113 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 1.9807 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -3.5687 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -3.8140 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5215 1.3386 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 4.0749 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -4.4589 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 34 1 0 0 0 0 2 14 1 0 0 0 0 2 35 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 104556 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 13 14 16 28 18 25 23 17 29 6 24 21 12 15 20 2 30 26 11 3 10 22 9 27 19 7 8 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.27 11 0.27 12 0.27 13 0.28 14 0.28 15 0.28 2 -0.68 3 -0.68 34 0.4 35 0.4 36 0.4 4 -0.81 5 -0.81 6 -0.81 7 0.54 8 0.54 9 0.54 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 1 6 cation 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001986C00000001 > <PUBCHEM_MMFF94_ENERGY> 29.731 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.831 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18410292553224796405 10411042 1 17906171755047895051 11357001 24 17254836897833417376 11833330 49 17471288453294530442 12500047 106 17907858758083037648 12532896 13 18124599944415239436 13955234 65 18410580569974613411 14178000 15 18196087738195622689 14178000 22 18050559948082043024 14508225 48 17618491095664391430 14817 1 16829821219002916135 15042514 8 17256249774480828154 15906896 17 17623285387405498302 17539 30 17186708421303069775 19021347 4 18050287273392510448 20524608 308 17690565607847906388 20645477 70 18335692820417423335 20671657 1 18411987940346921245 20671657 53 18052538773033466015 20711985 344 17182774368736031243 20871998 22 18123183498624105795 212916 134 17983841548196577320 21426921 1 17257373475697101260 21499 59 18265888245547466749 21524375 3 17899968623744285569 2255824 54 18413387618559682111 23402539 116 16972221177798816573 23419403 2 17388786778861894068 23526113 38 18042976371861975179 23530152 11 18194120939278670518 2748010 2 18119545463607880222 3071541 12 18411423886339251137 3071541 250 18193564354635710415 3091708 16 9185653840219734210 458136 41 18338247054168409609 54173680 148 17041479986330811718 58779409 8 17977111484872465364 6025842 7 18411131455528417447 68521 5 17474671646120513494 7364860 26 18410856538286428325 77188 2 18050567339614673374 81228 2 17473825022140219744 81539 233 18334572494819247549 > <PUBCHEM_SHAPE_MULTIPOLES> 276.14 5.42 5.39 0.64 8.15 3.2 0 -3.18 -0.11 -8.13 -0.11 0 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 527.735 > <PUBCHEM_SHAPE_VOLUME> 168.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012839: Grotan
