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Showing structure for CHEM027601: 4-Hydroxynornantenine
85447763 -OEChem-03242306443D 44 48 0 1 0 0 0 0 0999 V2000 4.3587 1.7040 -1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -2.6691 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 1.0092 -0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -3.1740 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 -1.2596 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 3.1780 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 2.1907 0.3308 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3472 0.7543 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 2.4417 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 0.4646 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -0.2797 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 1.5744 0.2807 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4425 1.4122 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 2.9208 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 0.0675 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -1.6007 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -0.8638 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 1.7883 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 -1.8894 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -0.8739 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 0.8250 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 -0.4674 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 -0.3174 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -3.0248 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -3.9110 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 2.3310 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 2.3898 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 3.4490 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 1.2981 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 4.1135 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 2.9366 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 3.7298 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 -1.0969 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 2.8066 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -1.8961 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 2.3759 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1906 -0.6792 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 -0.2652 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -3.7904 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -3.4404 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -2.1623 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -4.9158 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -3.9951 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -3.4342 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 36 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85447763 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 10 -0.14 12 0.42 13 -0.14 14 0.27 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.56 24 0.28 25 0.28 3 -0.36 30 0.36 33 0.15 34 0.15 35 0.15 36 0.4 4 -0.36 5 -0.36 6 -0.9 7 0.41 8 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 3 5 21 22 23 rings 6 13 15 18 20 21 22 rings 6 6 7 8 10 12 14 rings 6 7 8 9 11 13 15 rings 6 8 10 11 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0517D45300000001 > <PUBCHEM_MMFF94_ENERGY> 93.6534 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17331084683772963280 10411042 1 18050848810518826746 10493431 412 18124873710052559440 10693767 8 18131356272049559022 10967382 1 18411135861558448152 1100329 8 18197213870289409232 11963148 33 18116993497611572971 12011746 2 18410017671112763804 12107183 9 17909557155950695129 12293681 25 17750257883566092867 12403259 226 18118116966054079310 12553582 1 17692821388937779150 12592029 89 18411140276642300136 12633257 1 18051417258266900051 12730499 353 18337400425793103715 13009979 54 17629488492744041034 13140716 1 18123460837805585096 13583140 156 16880720154984627432 138480 1 18266739074067783722 140371 6 17549255935275107172 14178342 30 17982709064394376794 14223421 5 18336261254337472621 14790565 3 18193003835560796132 14955137 171 18338224974205752082 15196674 1 18409449168140999481 15927050 60 18267582606346792730 1601671 61 18408606988962155900 16728300 4 17607491723976147754 16945 1 18340194310667296628 17492 89 18410009919140256923 19591789 44 18267024045095112764 20028762 73 17838902881841076271 20645477 70 18410570657074003807 20739085 24 18266760003364672769 20905425 154 18265899064374601244 21197605 99 18050294957881171107 21267235 1 18338806623555164555 21421861 104 18114738218466987898 221490 88 18336270037403025339 22182313 1 18262784186382446516 2334 1 18339920420602726740 23366157 5 18041847207737470728 23419403 2 17897990370233932150 23558518 356 17546717614156406440 23559900 14 18194110833247061867 238 59 17976501045297087949 2748010 2 18195795289730412676 3178227 256 18338249257386406144 335352 9 18339924922055806244 33824 294 18410855485945613896 3421961 26 18338232669874237282 350125 39 18410293575806892160 484985 159 14718137670157736810 5104073 3 18337394847063226889 5265222 85 18048608302828284284 58807428 26 18195789981335529664 59755656 215 18408325501147737045 6669772 16 18131079255586167390 7364860 26 18412262809252642728 81228 2 17118609073583483482 8272917 22 18343589512511346597 9709674 26 18335423452658276971 > <PUBCHEM_SHAPE_MULTIPOLES> 480.16 8.47 4.23 0.85 9.11 1.98 -0.14 -1.03 0.96 -4.74 -0.02 -0.24 0.38 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1081.539 > <PUBCHEM_SHAPE_VOLUME> 252 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027601: 4-Hydroxynornantenine
