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Showing structure for FDB031124 (polyneuridine aldehyde)
631650 -OEChem-03262309243D 48 52 0 1 0 0 0 0 0999 V2000 -0.2123 2.6298 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 1.4716 1.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 2.2731 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -1.4577 -1.2663 N 0 0 1 0 0 0 0 0 0 0 0 0 2.0466 -1.8108 0.7693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 0.0401 -1.4193 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6413 0.7597 -0.1982 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2723 -0.3218 0.7350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3920 -1.8660 0.0186 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1877 -1.3110 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 0.4195 -1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 -1.8519 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 -1.1770 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -1.3437 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 -0.2842 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 1.6410 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 1.6453 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 -0.0887 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 -1.3231 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 -1.0575 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 0.8147 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2387 -0.6591 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -1.1607 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 0.7209 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.2519 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 3.5496 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 0.2938 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 0.1293 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -2.9617 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -2.1504 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -0.8625 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 1.4864 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 0.0305 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -2.9420 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -1.5869 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8712 1.7376 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -2.5817 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 -1.9729 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 1.5791 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 -0.4651 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 0.3074 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 -1.3173 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 -1.9181 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 1.4162 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -0.3066 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 4.2636 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 3.0105 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 4.0919 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 2 3 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 631650 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 5 2 8 3 6 7 4 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.43 11 0.18 12 0.41 13 -0.28 14 -0.33 15 -0.18 16 0.66 17 0.45 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.57 36 0.06 37 0.27 38 0.15 39 0.15 4 -0.81 43 0.15 44 0.15 45 0.15 5 0.03 6 0.27 7 0.12 8 0.14 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 14 15 18 20 rings 6 18 20 21 23 24 25 rings 6 4 6 9 11 14 15 rings 8 4 6 7 8 9 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0009A36200000001 > <PUBCHEM_MMFF94_ENERGY> 82.0831 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.256 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18341051822468268124 10675989 125 16749862526636734093 10863032 1 18261954033754758727 10948715 1 18118400644602369805 1100329 8 18195250137736519499 11315181 36 18040148535888478494 11578080 2 17970040409446031356 12166972 35 17822013129581869668 12236239 1 18335702766834031382 12403814 3 18412826893636690339 12422481 6 18192736470204981913 12553582 1 18341043107642066486 12788726 201 18339377317509064176 13009979 54 18263353695594609938 13027679 85 18411134783495400109 13132413 78 18411982468305638453 13140716 1 18121788497863235027 13224815 77 18260266339641806046 133893 2 17766816687451848253 13583140 156 17273956001114208802 14142880 1 18261104115403466333 14223421 5 18196655090559172310 14341114 328 18412270548989438562 14787075 74 18261396679964577635 14955137 171 18058749012117489003 15196674 1 18334575711833790826 15927050 60 17475802425468517356 1601671 61 18202292377122079899 16945 1 18338790221565697735 17349148 13 17821727256094859158 17492 89 18263078812707760386 17980427 23 18261399927513793821 200 152 18186794798998544094 20510252 161 18412546474810419426 20600515 1 17917443076139636381 20691752 17 18045769346260779111 20715895 44 17755852026887963381 21033648 29 17418084395596912843 21267235 1 18260555519700447578 22182313 1 18058183730202450911 23227448 37 18262514775931817125 23402539 116 18273207616790712966 23419403 2 18044349812235192741 23557571 272 18131080320226294838 23559900 14 17896319305965219620 34934 24 18337668603408848673 350125 39 18409733976255314661 392239 28 18410859845485242896 4340502 62 17605565349270785745 5104073 3 18187354395083239050 > <PUBCHEM_SHAPE_MULTIPOLES> 507.5 9.03 2.66 1.35 4.91 2.17 -0.08 -2.08 1.94 -0.83 0.36 -0.27 -0.08 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1139.073 > <PUBCHEM_SHAPE_VOLUME> 266 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB031124 (polyneuridine aldehyde)
