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Showing structure for CHEM030449: Kobusone
3440569 -OEChem-03272311593D 38 40 0 1 0 0 0 0 0999 V2000 3.2720 -0.8156 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 2.7855 -0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 -0.2908 -0.6244 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5764 -0.4829 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 0.7209 0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3559 0.8956 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -1.1894 -0.0252 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4261 -1.5723 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 0.0797 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0208 -1.2852 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 1.9914 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 1.4480 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -0.5314 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -1.6229 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 2.2430 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -2.3735 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 0.2103 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 0.2345 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 0.9882 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 1.7344 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -2.1405 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -2.2285 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 0.1098 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 -2.1205 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -0.3937 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 1.4150 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 1.9735 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -1.4696 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7418 -0.4507 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 0.2852 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 -1.5752 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -2.5989 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -1.6064 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 3.3156 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 2.0335 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -2.4499 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -2.2979 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -3.3097 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 15 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 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3440569 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 13 16 30 40 15 22 41 27 28 39 26 1 17 6 32 35 10 25 36 24 33 7 31 21 29 42 37 19 23 5 18 11 20 4 34 12 3 38 14 8 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.3 10 0.09 11 0.46 12 0.09 15 0.06 16 0.09 2 -0.57 23 0.1 5 0.05 7 -0.04 9 -0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 4 13 14 hydrophobe 4 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00347FB900000009 > <PUBCHEM_MMFF94_ENERGY> 37.5617 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18340485693748294372 11086676 242 18339371746946511392 11132069 177 18201153256762594082 12011746 2 18413671305154166262 12382932 28 18271528593820650152 12524768 44 18271253720282532759 12696612 119 18342747320526339126 13140716 1 17981318199080058418 13172582 1 18202004334591870695 14251711 518 18199179779609742702 14251717 144 18270954751988304687 14817 1 16303735111960010090 15757776 16 18411131459185113358 15775835 57 18129383880984758208 15881359 60 17842808106407671636 16945 1 18261114023998272496 17990270 104 18272094850809159782 20201158 50 18334856125542311355 20645476 183 17468484058567481108 20645477 70 18270959150230001247 21501502 16 18340207384400279953 22721475 48 18340773654257692192 22802520 49 17125654808761745310 2334 1 18341617009746196673 23388829 49 18130503132466726133 23419403 2 17829566692285630668 23463225 33 18413109459023306761 23590187 169 18200587107396043647 2748010 2 18055912087539423038 2897 32 17764866188257680276 528862 383 18268988859425665063 7364860 26 18130223890588491176 81228 2 18050582745984377337 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 4.9 2.73 1.06 1.73 0.93 0 -1.31 -0.25 -1.11 -0.13 0.2 -0.28 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 656.853 > <PUBCHEM_SHAPE_VOLUME> 184.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030449: Kobusone
