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Showing structure for CHEM016130: Jacobine
442741 -OEChem-10091911173D 50 53 0 1 0 0 0 0 0999 V2000 1.5081 3.3139 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 0.6996 -0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -1.9703 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 2.3904 -1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 -1.2998 1.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 -2.7209 1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 -0.7761 0.1310 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8776 2.0299 0.3448 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6100 3.1698 1.3089 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5270 -1.0909 -0.7797 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8156 0.9314 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 0.2654 -1.2115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5052 0.2102 -0.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1751 1.1747 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 0.6804 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 1.7495 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 -2.0489 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 -1.4014 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 -1.2699 -0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5809 4.0429 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -2.2298 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -2.7883 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 1.0060 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 -2.0684 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -1.9995 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 3.0988 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -1.5939 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.2283 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 1.3229 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 0.2261 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 0.2103 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8502 1.0243 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 2.2368 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 1.1245 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 0.9648 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 -2.0367 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 -0.6790 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 4.2835 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 4.9866 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 3.5578 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -2.9025 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -3.7192 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -3.0856 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 1.0023 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 0.5946 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 2.0482 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.6365 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 -3.0719 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -1.8932 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -2.2199 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 50 1 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 442741 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.3 10 0.41 11 0.09 12 0.28 15 0.27 16 0.72 17 -0.28 18 0.41 19 0.34 2 -0.43 20 0.09 21 -0.29 22 0.42 24 0.66 26 0.1 3 -0.43 4 -0.57 41 0.15 5 -0.68 50 0.4 6 -0.57 7 -0.81 8 0.05 9 -0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 cation 5 7 10 12 14 15 rings 5 7 10 17 18 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 0006C17500000001 > <PUBCHEM_MMFF94_ENERGY> 55.0809 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.931 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 17475512773275144673 10366900 7 18116434945487650347 104564 63 18054233133051823698 10675989 125 17472115294687692572 10759866 29 17822579313593443310 1100329 8 16539050936742617982 11112241 14 16986296451680237680 11370993 70 17406261613420111225 11578080 2 15907934737101336835 12011746 2 18335421287820771167 12156800 1 16825944521529166735 12506688 2 18410573989721036844 12553582 1 18342738511643613940 12596599 1 17418088853599003071 12633257 1 18336272296967442627 12788726 201 18054506898504488816 128993 33 18050007993344600137 13027679 85 18340205198383187189 13140716 1 18410006624546575242 13533116 47 18197781205810303139 14178342 30 17690555716611933889 14223421 5 17978510068037006635 14713325 29 15949102020572751660 14955137 171 18198370440515702843 16945 1 18127405868098262670 17138139 8 17118281470627327229 19591789 44 17905890632316330196 19930381 70 17909824672209385539 20691752 17 17610053842939195247 20905425 154 18408040706071674846 21041028 32 18340781359434237610 2334 1 18337387240101378798 23558518 356 17547856252471979943 23559900 14 18045496671893786213 238 59 18052787485809603007 2748010 2 18046049725741306741 350125 39 17907023124686644739 35225 105 16770433426348712993 3524813 1 18333729130513688919 392239 28 18341880923282292168 5312544 6 16682316211036526493 5939293 188 18341327885501381602 6287921 2 17760100896267780723 6438718 38 17413019898957688301 7226269 152 18339361980998157424 81228 2 18053662465116245496 > <PUBCHEM_SHAPE_MULTIPOLES> 474.29 6.06 4.47 1.4 0.27 2.85 -0.06 -2.31 0.22 -1.04 -1.3 0.23 0.19 0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1009.479 > <PUBCHEM_SHAPE_VOLUME> 265.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016130: Jacobine
