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Showing structure for CHEM020806: Imidoline
23728 -OEChem-10091915073D 36 37 0 0 0 0 0 0 0999 V2000 5.7092 1.2702 0.5947 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -1.4719 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 0.6978 -0.5685 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 0.4563 -0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 -0.0491 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 2.0367 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 1.8889 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 0.4159 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 -0.2627 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 0.2047 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 -0.0874 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 0.7578 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -1.4710 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7837 -0.2157 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2654 -1.2341 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 0.2245 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 -2.0043 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -1.1566 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 2.3936 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 2.7044 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 2.3147 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 2.3738 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 1.2381 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 -0.4872 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 -0.6166 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 1.1071 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 1.8373 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 -2.1847 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8586 -0.3470 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 0.6799 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4139 -1.0779 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -2.1023 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -1.0432 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3257 -1.5130 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -3.0796 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 -1.5864 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 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 15 34 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23728 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 54 49 51 31 42 46 55 45 52 11 48 26 15 53 30 24 47 8 34 29 44 9 25 23 5 40 28 19 43 6 41 14 39 27 17 20 36 37 18 21 13 16 7 33 12 35 22 32 38 4 2 10 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.27 11 0.12 12 -0.15 13 -0.15 14 0.27 15 0.27 16 0.18 17 -0.15 18 -0.15 2 -0.57 27 0.15 28 0.15 3 -0.66 35 0.15 36 0.15 4 -0.48 5 -0.81 6 0.3 7 0.3 8 0.3 9 0.69 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 5 cation 5 3 4 6 7 9 rings 6 11 12 13 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00005CB000000001 > <PUBCHEM_MMFF94_ENERGY> 49.848 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 18272089456673030371 11796584 16 16950280715745978203 12032990 46 18335420119135693421 12107183 9 17481156604550787619 12236239 1 17704074001294767331 12596602 18 17561366201156490459 13140716 1 18123184864618956144 13544653 18 18260832587945403437 13685833 64 18040442109724745883 13862211 1 18408317787555427703 13955234 65 18272080575319394514 1420 363 18113059328588546410 14251764 18 18201722877644199395 14252887 29 18341056228756625630 14341114 176 18342463620862174809 14341114 328 17346324778079588931 146900 427 18201997759471772632 14787075 74 18260829336259456448 15048467 5 17418094334082663640 15196674 1 18338513041244929684 17492 89 18192706740188612218 1813 80 17603310336241041909 18186145 218 10807929336637078177 18785283 64 17970072355491964628 200 152 18113337492414477601 20028762 73 18271527615244314447 20261772 1 18272084998133343903 21267235 1 18339083692771135846 21637258 2 15936408991974144099 23402539 116 18411413999835894621 23557571 272 17023175011735449908 23559900 14 17978216172347445166 314194 84 18408887356216787595 33824 294 18334573517269455386 3545911 37 18409727370668972844 465052 167 18334867125307107491 5104073 3 18266451015175403264 5374978 207 18408599249989666784 542803 24 16988562407109478643 59682541 35 18335416937256231920 > <PUBCHEM_SHAPE_MULTIPOLES> 351.49 13.04 1.86 0.91 7.26 0.03 -0.22 -2.03 -4.41 -1.27 0.18 1.01 0 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 716.585 > <PUBCHEM_SHAPE_VOLUME> 207.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020806: Imidoline
