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Showing structure for CHEM018511: Eterobarb
33925 -OEChem-10091913293D 43 44 0 0 0 0 0 0 0999 V2000 1.0140 -1.4710 -2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 2.2016 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -3.4058 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 0.7415 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 -1.5773 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -1.5781 -0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 0.4032 0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 0.6098 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 1.2558 -2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 -0.9050 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 1.1638 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 0.9968 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 -0.9623 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 0.9537 -3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 0.1981 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 2.1383 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -3.0342 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 1.0176 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 0.5472 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 2.4876 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.6919 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -4.8163 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 1.3429 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 0.8971 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 2.3453 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -0.1126 -3.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 1.3691 -3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 1.4076 -4.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -0.6903 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 2.7958 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -3.4171 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 -3.4589 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 2.1010 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 0.6122 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 -0.0700 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 3.3815 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 1.9648 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 -5.2999 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 -5.0441 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -5.2024 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 0.9544 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8593 1.0953 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8365 2.4314 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 33925 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 19 7 13 11 18 20 6 16 21 4 14 15 5 22 9 3 12 10 8 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 0.57 11 0.57 12 -0.14 13 0.69 15 -0.15 16 -0.15 17 0.58 18 0.58 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.28 23 0.28 29 0.15 3 -0.56 30 0.15 35 0.15 36 0.15 37 0.15 4 -0.56 5 -0.57 6 -0.42 7 -0.42 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 12 15 16 19 20 21 rings 6 6 7 8 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0000848500000001 > <PUBCHEM_MMFF94_ENERGY> 68.2361 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.599 > <PUBCHEM_SHAPE_FINGERPRINT> 10948715 1 17418088857967952777 11578080 2 14898119403761630451 11582403 64 17560788940435361673 11640471 11 15554729979694930328 12633257 1 18339065077945168696 12716301 132 18123497095513315661 12788726 201 17695606834032483051 14022347 108 16968617515643906595 14178342 30 18338249236422967081 14787075 74 18054531126694528902 14817 1 13793713862709544740 15848702 105 16056299739666859565 16945 1 18259978288632536116 17349148 13 17968101979837308851 17980427 26 18200300035734373308 18981168 100 15120719914130211864 20600515 1 17255660414863142110 20602899 9 17544420575214666430 21330990 113 18117000988006973988 21524375 3 17060617832189584952 22182313 1 17534057476787110853 23419403 2 17684637740977146895 2748010 2 17976579192643652319 394222 165 17274816918254098825 4340502 62 18131074836106913233 474 4 17560805437436680217 5845 1 12813250435002752460 58807428 26 18411414020783451099 68419 9 17321847681717782740 81228 2 17980461683885579212 9999458 23 18341898463190172104 > <PUBCHEM_SHAPE_MULTIPOLES> 434.02 5.07 4.07 2.44 2.67 6.85 -2.27 -4.55 4.39 -0.04 1.44 -0.41 -1 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 912.405 > <PUBCHEM_SHAPE_VOLUME> 243.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018511: Eterobarb
