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Showing structure for CHEM045789: 3-desmethyl-trimethoprim
12849769 -OEChem-10101916413D 36 37 0 0 0 0 0 0 0999 V2000 3.0289 -1.9147 -0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1494 0.5728 -0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 2.8600 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 -0.9902 -0.5907 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 1.4118 -0.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 -2.2266 0.6191 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 0.2555 -1.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 0.1676 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 0.2747 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 0.1646 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -0.8796 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 1.5290 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -0.7794 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 0.4749 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 1.6291 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -0.9832 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 1.3451 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 0.2242 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -3.1561 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 0.0204 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.6969 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 1.0129 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.8290 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 2.4293 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 2.3025 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -2.3579 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -3.0415 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 3.5397 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -3.2554 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -3.3132 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -3.9501 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 0.6345 -2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 0.0235 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 -0.9950 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6161 1.1436 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -0.6106 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 18 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 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 11 1 0 0 0 0 9 12 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 17 25 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12849769 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 39 23 50 32 1 26 43 13 5 29 9 37 49 15 45 34 47 38 14 51 11 48 22 33 41 35 2 44 40 30 8 27 52 10 46 3 6 19 28 4 21 7 12 20 17 16 25 53 36 24 31 18 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 0.08 15 0.08 16 0.41 17 0.16 18 0.72 19 0.28 2 -0.36 20 0.28 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.45 3 -0.53 35 0.4 36 0.4 4 -0.62 5 -0.62 6 -0.9 7 -0.9 8 0.29 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 6 donor 1 7 donor 4 4 5 7 18 cation 6 4 5 10 16 17 18 rings 6 9 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 81 > <PUBCHEM_CONFORMER_ID> 00C4126900000027 > <PUBCHEM_MMFF94_ENERGY> 85.2719 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17631160901954811291 10498660 4 17313097549610153237 10871710 139 16389870285897930315 11370993 70 18337946908641627146 12363563 72 15626219113462483521 12553582 1 18198922343712473242 12730499 353 18334300898304026843 12788726 201 17558285227609751440 12892183 10 8502389831503750877 13004483 165 17248055750375575194 13675066 3 11891330980605047552 14576447 43 18202559575189616118 15163728 17 15793457065973948654 15209294 21 12757716516766422380 16752209 62 17131834231528914547 16945 1 18339658775664212496 18186145 218 18339937011971818224 19862831 5 18343868830955519345 200 152 17775570852960978177 20361792 2 15697998569887636249 20645477 70 17988930019178872084 21756936 100 10883414139122488730 22182313 1 17977966879618504704 22393880 68 18341334474144679342 22646028 28 16056884632391567437 23114952 82 18042129773662423990 23402655 69 18335984185897006833 23503958 8 15266796403047266926 23557571 272 17386018324663367515 23559900 14 18340757213080497120 23598291 2 18127699222817318691 238 59 18411420643644418978 2748010 2 17906476642191523360 2838139 119 16300380382294371932 3060560 45 18411418436505469398 3082319 5 18412542106997387121 3472631 163 16370723751367530511 4028521 119 17894623764872995037 4280585 95 17839475392919304030 93112 12 18411138051960075281 9709674 26 18410291436765765227 > <PUBCHEM_SHAPE_MULTIPOLES> 374.06 8.79 2.47 1.41 4.53 0.88 -0.39 -0.45 -5.71 -2 0.25 0.18 -0.11 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 800.711 > <PUBCHEM_SHAPE_VOLUME> 206.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045789: 3-desmethyl-trimethoprim
