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Showing structure for CHEM008214: Chlorbicyclen
17357 -OEChem-10091909263D 23 24 0 1 0 0 0 0 0999 V2000 -0.0707 2.2379 1.7239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 -2.6849 -0.2049 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -0.0284 1.7396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -1.1301 2.5691 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 2.6756 -1.2504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -0.3853 -2.4448 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 2.6406 -0.0033 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 -1.9682 -0.6348 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 0.9002 0.6049 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7440 -1.1107 -0.1747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2488 0.2787 0.1147 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7821 -1.0690 -0.5576 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8393 -0.3496 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 1.1468 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -0.0494 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 1.1524 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -2.2567 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.0544 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.9821 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 0.6607 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 1.4360 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 -2.4567 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -3.1666 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 14 15 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17357 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 2 10 3 4 5 6 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.29 10 0.43 13 0.58 16 0.29 17 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 -0.29 8 -0.29 9 0.43 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 7 9 10 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 000043CD00000001 > <PUBCHEM_MMFF94_ENERGY> 77.4398 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18126542579756273298 11578080 2 17416990428777411504 12423570 1 14322356845651797610 13024252 1 16014431500864324414 144361 1 14736219864213892020 14817 1 12265306749115098464 16945 1 18335150811970182839 19765921 60 17460341913281868620 20511035 2 18058154051730567399 20600515 1 18125419948187881808 22112679 90 18114174186160734334 22344851 12 13168053800642988168 22344851 341 18339935907980561100 23419403 2 16548004380365485000 23559900 14 17842271459705260078 2748010 2 17988635268579757159 298252 57 17974879192626139069 3060560 45 18048604720535129965 3286 77 14708353309038784753 528886 8 17832441807675475564 54276843 12 17392207217591013390 5845 1 13829310281044379784 68419 9 18113334210916947775 > <PUBCHEM_SHAPE_MULTIPOLES> 364.81 3.45 3.21 2.15 1.84 0.47 -0.62 -0.56 1.06 1.28 0.3 -1.42 0.09 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 702.968 > <PUBCHEM_SHAPE_VOLUME> 223 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008214: Chlorbicyclen
