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Showing structure for CHEM011049: N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine
16834 -OEChem-09292106023D 42 45 0 1 0 0 0 0 0999 V2000 -4.5020 -1.2323 0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 -0.2698 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -1.2762 0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 2.0504 0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 0.3187 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 2.2333 0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 -0.1146 0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5501 -0.0019 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0723 0.0648 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6179 -1.0755 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9159 -1.1244 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 0.7289 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -1.4549 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 0.0841 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 0.8882 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 1.0919 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 2.7236 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 0.2070 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -0.2821 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 -0.1069 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 -1.1017 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 -0.9265 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7713 -1.4241 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 0.7937 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 -0.8812 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 0.8782 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4996 0.0195 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 1.0244 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6987 -0.9645 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4453 -2.0211 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 -0.2362 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -2.0001 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -2.4144 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -0.6934 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 1.6841 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 1.8104 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 3.8041 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 -0.0387 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 0.2737 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -1.4896 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 -1.1780 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6468 -2.0625 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 3 14 1 0 0 0 0 4 12 2 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16834 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 59 29 65 86 52 13 24 11 73 23 104 94 35 25 92 84 6 91 41 72 42 70 31 36 97 34 43 12 64 77 2 62 66 48 99 87 47 95 83 61 9 69 54 32 96 56 58 81 19 53 89 100 74 18 14 20 16 28 49 27 90 7 63 82 33 22 8 103 10 79 78 37 88 101 15 76 98 26 5 51 17 93 57 60 44 30 75 71 21 46 102 3 80 85 55 4 67 68 45 39 50 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.56 11 0.28 12 0.11 13 0.04 14 0.23 15 0.41 16 0.51 17 0.47 18 -0.14 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 33 0.15 34 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.87 6 -0.62 7 0.54 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 5 cation 1 5 donor 3 2 3 13 cation 3 2 4 12 cation 3 4 6 17 cation 5 2 3 12 13 14 rings 6 1 7 8 9 10 11 rings 6 18 19 20 21 22 23 rings 6 4 6 12 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000041C200000001 > <PUBCHEM_MMFF94_ENERGY> 48.7717 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.353 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11743835876246771582 11524674 6 18202002157629800511 11578080 2 16589691363533188295 11963148 33 18410569600313005142 12166972 35 17822015332325521676 12236239 1 17749111076153876724 12730499 353 11674874468831205432 12760667 363 18342739611060049353 13533116 47 17775285001961368728 13685833 64 18413109476387662490 13862211 1 18413106182184767031 14216079 64 18343302552418540703 14251752 14 17749103374755314783 14251764 18 17846500352980869192 14294032 229 17972319508257011637 14840074 17 17847059982365642518 15183329 4 17022900129554240868 18006028 8 18343300375059947640 18222031 100 18343866632417846148 19141452 34 17632293522900053118 20403669 9 18343586235646361702 21150785 3 17167867473955022758 21236236 1 18342740672392244937 21267235 1 18410016537061711650 21279426 13 18408595964187386589 21682296 61 18412830209393582363 21792934 111 18341884203846385633 21792961 116 18113896027632025111 22079108 93 14405179582392053284 2297311 6 18342465811765000468 23198884 109 15430035448446725837 23402539 116 18273492360406256285 23522609 53 18124912089659316248 23536379 177 16370721526199781303 23559900 14 18337387257524120472 23569943 247 17916875590649062015 23845131 108 16766507018876605688 293599 30 8574712403327563320 3004659 81 18113337522853684676 312425 54 16343708728797551166 335352 9 18410009953741932389 3383291 50 18412261757054993939 3472631 163 9295277357971673866 465052 167 18341619239235085214 5265222 85 16805897297945661451 59682541 52 14779534670077346338 59755656 215 18408884010289999726 6138700 20 18410011022503415315 > <PUBCHEM_SHAPE_MULTIPOLES> 442.55 18.75 1.9 1.09 5.97 1.16 -0.18 -10.69 -2.12 -0.23 0.26 0.38 -0.24 0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 961.515 > <PUBCHEM_SHAPE_VOLUME> 238.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011049: N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine
