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Showing structure for CHEM045686: muzolimine
41386 -OEChem-09292116223D 28 29 0 1 0 0 0 0 0999 V2000 -2.8704 2.6655 0.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 0.3112 1.0640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -2.1186 1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -0.3883 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 0.8512 -0.5961 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 2.1948 0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -0.9836 -1.1208 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7552 -0.6405 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -0.5565 -2.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -1.0246 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -0.0547 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 1.0830 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 0.6840 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -1.6609 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 0.9993 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8401 -1.3458 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 -0.0156 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 -2.0717 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -1.0446 -3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -0.8451 -2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.5239 -2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 -0.4795 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 0.2712 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 1.4782 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 -2.7001 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 -2.1493 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 2.9737 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 2.2805 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 41386 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 26 23 24 18 10 27 14 3 25 5 12 4 28 2 19 15 21 16 6 29 22 9 20 7 13 17 11 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.18 10 0.57 11 0.12 12 0.44 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 0.18 2 -0.18 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 3 -0.57 4 -0.3 5 -0.51 6 -0.85 7 0.44 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 6 donor 3 5 6 12 cation 5 4 5 10 11 12 rings 6 8 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000A1AA00000001 > <PUBCHEM_MMFF94_ENERGY> 38.0238 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 16415478276732469841 11031198 65 16343708707438492687 11132069 177 18202568397469147397 12251169 10 18334855000271305699 12363563 72 14201391685878019202 12507560 40 18113896018335260765 12633257 1 18336255786722617202 12788726 201 14432541246971604564 12892183 10 18113339695795919865 13134695 92 16126969569789432054 13533116 47 17968941877740380115 13675066 3 17458347425312060915 13764800 53 17775010115131940195 14178342 30 17531251702916376539 14289901 80 18335695048682459067 14341114 328 18336828705279301608 14787075 74 17252022135123750238 15775835 57 18271243932073060360 16945 1 18340482378070569319 17804303 29 17972884656990380095 1813 80 16371575769916184734 18186145 218 17701272321688122949 18981168 100 17558572234757143561 19786989 88 17274827904854275631 19862831 5 13039188095751635203 201361 129 18335134285342066898 20281475 54 7997677727882893005 20361792 2 14996282500498042982 20510252 161 18342745079118088753 20559304 39 17677067784003591007 20671657 53 8934732118871718914 21524375 3 17704065218176558486 21756936 100 18124027103948992984 22445834 79 17968090867981863331 23419403 2 14751363764265525826 23557571 272 18058466450751487927 23559900 14 18128268791684816343 25 1 14692025707621832006 2748010 2 18123766261746798141 3060560 45 13038909893313469212 5374978 207 18334019367756426857 549884 4 13254802343138761378 7097593 13 18117265969982610626 7364860 26 18340489963347239470 76465 3 12829487112304525041 > <PUBCHEM_SHAPE_MULTIPOLES> 332.78 7.34 2.17 1.46 2.09 0.94 0.73 3.01 -3.35 0.07 -0.18 -0.73 -0.51 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 690.215 > <PUBCHEM_SHAPE_VOLUME> 192.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045686: muzolimine
