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Showing structure for CHEM033412: Enokipodin C
72756155 -OEChem-03242306283D 39 41 0 1 0 0 0 0 0999 V2000 -0.5518 1.7427 -0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 2.0745 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -1.6206 -2.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 -1.3728 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 -1.0598 0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9738 0.0069 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 1.0895 -0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5364 -1.1310 -1.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9656 0.3072 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -0.4604 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 -2.4333 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 -0.4917 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.5473 2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 0.9174 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -1.2147 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 1.5257 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 -0.6072 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 0.7601 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 1.4201 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -1.7927 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 0.7436 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 0.2986 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -2.3881 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -3.1803 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -2.8254 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 0.3293 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -1.2640 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 -0.9041 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 1.3573 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 0.9447 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -0.2450 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 2.4395 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -2.2840 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -1.5733 -3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 2.5948 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 1.3012 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 0.9821 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 2.4941 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 -2.2948 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 34 1 0 0 0 0 4 17 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72756155 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 -0.14 14 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.14 19 0.14 2 -0.68 3 -0.68 32 0.4 33 0.15 34 0.4 35 0.15 39 0.45 4 -0.53 5 0.14 7 0.56 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 3 6 12 13 hydrophobe 6 10 14 15 16 17 18 rings 8 1 5 6 7 8 9 10 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 04562BBB00000001 > <PUBCHEM_MMFF94_ENERGY> 85.5791 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.722 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18115025204124128569 10948715 1 18265330604120758589 10967382 1 18334860558280714192 11578080 2 11892184287354208799 12173636 292 18260829288967311061 12423570 1 16399681275665136319 12491281 212 17775290451910571400 12592029 89 18195807375757775723 13024252 1 17458620168277295893 13140716 1 18190178984056307744 13172582 1 18272091552348045050 13296908 3 18113618971875988312 13581323 91 17060341829042783479 144361 1 18199166435072273519 14817 1 17971787520822215607 15219456 202 18187365419821363960 15309172 13 18131637755109307486 15775835 57 18343305889750417960 16945 1 18190474928978057985 17844478 74 17676212393805752121 200 152 18271799168428793759 20510252 161 18411142424189608985 20525323 117 18337663217677991592 21524375 3 18197491823197855637 2334 1 18334855004708801680 23419403 2 13423853359557687009 23557571 272 16342559834010079210 23559900 14 17386001729104855970 25 1 17463109272269054877 2748010 2 18188494566464844060 45790113 50 18260275148113256414 5104073 3 18333732390715880464 74978 22 18261105271182081330 90525 40 18130788953670739790 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 5.55 2.07 1.47 5.32 0.21 0.2 -0.88 -0.77 -0.13 0.05 -1.26 0.29 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 807.613 > <PUBCHEM_SHAPE_VOLUME> 199.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033412: Enokipodin C
