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Showing structure for CHEM024311: (S)-Corydine
10153 -OEChem-03252313243D 48 51 0 1 0 0 0 0 0999 V2000 0.8560 2.4036 -0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 3.8377 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 1.2698 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.3082 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -2.3436 -0.0368 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6575 -1.7833 0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5739 -0.2744 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -2.4904 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 0.5032 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -1.5496 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 0.3383 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 -0.1453 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -1.8903 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -0.5003 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 1.7305 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 1.8845 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 -3.7450 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 2.4947 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 0.0166 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -2.7127 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 -0.8106 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -2.1729 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 4.6873 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 1.3912 2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 0.1691 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -1.9210 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 -2.4121 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -3.5552 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -1.5009 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 -2.0085 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 0.4688 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 -0.1908 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 2.4826 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -3.8841 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -4.3974 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 -4.1097 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 -3.7795 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 -2.8217 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 3.3379 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 4.5841 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 5.7220 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 4.4564 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 0.9492 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 0.9249 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 2.4559 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.9895 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 -0.6415 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 0.5423 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 39 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10153 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.53 10 0.27 12 0.14 13 -0.14 15 0.08 16 -0.15 17 0.27 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 3 -0.36 33 0.15 37 0.15 38 0.15 39 0.45 4 -0.36 5 -0.81 6 0.41 7 -0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 13 14 19 20 21 22 rings 6 5 6 7 9 10 12 rings 6 6 7 8 11 13 14 rings 6 7 9 11 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000027A900000001 > <PUBCHEM_MMFF94_ENERGY> 116.9633 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.767 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18194943186037462562 10366900 7 18272078379540871440 10411042 1 18193560188438993999 10616163 171 18410014316890894630 10906281 52 18339376162674051549 10967382 1 17977667837713902151 1100329 8 18336834199154181675 11578080 2 16986559123068248915 12011746 2 18411980251975815855 12173636 292 18049159969247848269 12403259 226 18342734092022013658 12403260 363 17905311945270394511 12553582 1 18336826506461858383 12788726 201 18260265230928171531 13140716 1 18338797926246188929 138480 1 15671540596339012341 14081887 123 18339349795199830482 14223421 5 18412259502185899042 14363568 33 17687486949235311577 14787075 74 17896325881729123562 14790565 3 17543921555818700461 14955137 171 18120671376647661739 15042514 8 18408606950560443499 15196674 1 18338237046615035070 16087824 20 18409731726129957389 16945 1 18410288073489361055 19591789 44 18194688300432705684 20510252 161 18268991973361532825 20739085 24 18123206837402468011 20905425 154 18340489958804196582 21267235 1 18337683017256277699 21796203 349 17684973388502911123 2334 1 18194683906591393583 23557571 272 18341623585678880358 23558518 356 18117287947166337259 23559900 14 18411131476333658848 23845131 108 17327752699985481561 2748010 2 18412541041729687063 283562 15 18194958548808301833 3091708 16 9206180610246241121 335352 9 18409168853111531183 3380486 145 18336840749053206827 34934 24 18408038494606966511 350125 39 18412830161832509088 3524813 1 18201432597335783218 5104073 3 18267020562040394210 59554788 170 18269838778099217972 6287921 2 17623282084385925552 81228 2 18188215303734095929 9709674 26 18196935478782855542 > <PUBCHEM_SHAPE_MULTIPOLES> 486.03 7.41 4.81 0.92 5.11 3.04 0.31 -2.66 0.39 -3.83 0 0.46 0.33 0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1069.531 > <PUBCHEM_SHAPE_VOLUME> 262.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024311: (S)-Corydine
