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Showing structure for CHEM045054: IDM KETAL
3014044 -OEChem-10101916083D 27 28 0 0 0 0 0 0 0999 V2000 -4.2749 2.3773 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 0.0309 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -1.6780 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 -1.2229 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 -0.5593 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -1.0214 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -1.0194 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -0.0356 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 -0.0369 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -0.6017 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -0.5997 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -0.3910 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 1.0104 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 1.0092 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 1.5328 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 1.2054 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -2.3333 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -2.3325 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -1.1837 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -1.1802 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -0.4333 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 -0.4356 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -0.4442 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -0.4407 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 1.4181 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 1.4159 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 2.3473 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 12 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3014044 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 9 10 6 5 7 4 12 8 13 3 11 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.49 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 0.79 19 0.15 2 -0.48 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.29 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 6 4 6 7 10 11 12 rings 6 5 8 9 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 002DFD9C00000001 > <PUBCHEM_MMFF94_ENERGY> 41.6294 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17917710214331052465 11132069 177 16588022420376777263 11769659 78 9439109954020534487 12006461 19 9151164359801494285 12173636 292 18413383250731170031 122479 349 18333733524207223259 12251169 10 15792006818325808934 12633257 1 16443343217206056336 12644460 14 14129645258126504766 12670546 177 16558454366730947245 12892183 10 14345787249587776260 14123255 52 18343018908472549214 1420 369 7997962488388460645 14252887 29 13117995604889769368 14289901 80 18260835907955506707 14848178 5 7925330885093961337 15238133 3 18114181926230391548 15239191 94 10303814280493419437 15342816 4 10952046762586113216 15422964 175 11458689604588906442 15775835 57 18272930548560944662 18186145 218 17275389819330415459 18915474 69 12247674989316103816 19107657 162 11458420236993186040 193927 3 8430310277308782765 19862831 5 16845576417623210630 200 152 13398640463032302438 20281475 54 10159702403805830227 20361792 2 9222962460679873754 20645476 183 17703503372072196887 20645477 70 15913340104051849958 20871999 31 16271352136695893535 21065199 12 14634854362846900252 21503847 285 17968104135731796796 21864079 5 18264211481593356892 22485316 2 10375871874473507099 22646028 28 8790890683131146924 231179 274 18131351925441862592 23227448 37 17844237639170156877 23402655 69 17060346244728151816 23503958 8 11458689591567036412 23559900 14 17895767192225231718 26918003 58 11530756028921332655 2838139 119 18268697330384870949 3082319 5 15339132259611029786 4028521 119 17775006803522296248 4072396 5 14490470851522426351 463206 1 12103575155674836308 474 4 18186803569331954709 633830 44 18334574611953281439 76465 3 11023827240807157205 7808743 9 18264774448906001844 90316 7 15574712512834724615 960060 61 13254792443144023401 > <PUBCHEM_SHAPE_MULTIPOLES> 318.42 8.88 1.73 1.36 1.73 0.65 0 6.23 0 0.74 0 -0.64 -0.12 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 688.288 > <PUBCHEM_SHAPE_VOLUME> 173.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045054: IDM KETAL
