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Showing structure for CHEM043066: Benzhydrol, 5-chloro-2-[(cyclopropylmethyl)amino]-
112475381 -OEChem-10101914533D 38 40 0 1 0 0 0 0 0999 V2000 2.7077 -4.1188 0.8738 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 0.0091 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 -0.4063 -0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 0.4481 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 0.6566 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 1.6435 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 -0.6614 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -1.2825 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.9914 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 0.2794 -1.3189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9157 -2.4511 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -1.8686 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 1.4362 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 -3.3283 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -3.0370 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 2.2494 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 1.7049 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 3.3314 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 2.7868 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 3.6000 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 0.6097 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 1.6620 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 2.6129 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1279 0.9653 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5677 0.0133 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -1.5880 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 -0.7763 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 0.3862 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 0.5725 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 -2.7213 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 -1.6458 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -4.2353 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 2.0769 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 1.0816 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -0.7983 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 3.9670 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 2.9949 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 4.4426 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 35 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 112475381 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 15 7 19 14 5 11 13 16 20 12 4 3 22 1 27 25 8 26 24 10 17 9 21 6 18 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.18 10 0.57 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.1 22 0.1 23 0.1 24 0.1 25 0.1 28 0.4 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 4 -0.19 5 -0.2 6 -0.2 7 0.46 8 0.1 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 6 13 16 17 18 19 20 rings 6 8 9 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 06B43CF500000002 > <PUBCHEM_MMFF94_ENERGY> 66.0892 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18410288116914190586 11221954 11 17912652602751465205 11582403 64 17415823945877354848 12293681 160 18123222102301527916 12788726 201 17906469726983589894 13134695 92 18194107522133485303 13140716 1 18337666537724556882 13294875 104 18411420630785494510 13464514 151 18342747354823014508 138480 1 18267018345662974633 13878862 14 18117263763361528893 14081887 123 17258481258946008546 14178342 30 18115871982997207519 14466204 15 18340477958834623720 14955137 171 18195249914789181823 17980427 26 18341037601351458469 19049666 15 17908433798447752044 20510252 161 17692533733682432419 20671657 1 18410573951440825615 21041028 32 17978223864079958479 21524375 3 18198340865238449413 23419403 2 17753867464291697254 23558518 356 18051412065572707919 283562 15 17469322539416453722 3091708 16 9546223281260039227 392239 28 17762330323976538986 57124632 79 18410000053510440929 5895379 119 16986043284790724681 7364860 26 18409727318628517175 7471813 234 18125423230017169079 84936 182 18412826897731087233 9981440 41 18121768693700228211 > <PUBCHEM_SHAPE_MULTIPOLES> 402.61 6.47 5.55 1.19 11.85 0.44 -0.43 -1.44 0.54 -6.51 2.86 -0.72 -0.16 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 848.472 > <PUBCHEM_SHAPE_VOLUME> 226.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043066: Benzhydrol, 5-chloro-2-[(cyclopropylmethyl)amino]-
