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Showing structure for CHEM018118: Cinchonine
2724372 -OEChem-10091913123D 44 47 0 1 0 0 0 0 0999 V2000 0.2510 1.0929 -2.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.1327 0.5625 N 0 0 1 0 0 0 0 0 0 0 0 0 3.4276 1.6437 1.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -0.5548 -0.8553 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1435 0.5804 -0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3202 0.2090 -1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 0.2905 0.3998 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7354 -1.8815 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 0.3762 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -1.5853 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 0.3550 -1.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8834 -0.2414 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 0.7744 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 -0.1215 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 0.4422 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 2.0906 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.3637 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 -1.4637 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 2.4729 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -0.5235 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -2.3290 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.8580 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 -0.7387 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 1.6571 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -0.4124 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 1.1206 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 1.3080 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -2.4898 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 -2.4713 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 1.4204 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -0.1700 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -2.0960 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -2.0249 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.6813 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 -1.2381 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 1.0629 -2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8239 0.0022 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1530 1.4439 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 2.8197 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 -1.9003 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 3.4929 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 -0.1792 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -3.3653 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1842 -2.5261 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 36 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2724372 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 5 6 8 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 10 0.27 11 0.42 12 -0.29 13 -0.14 15 -0.3 16 -0.15 17 0.31 18 -0.15 19 0.16 2 -0.81 20 -0.15 21 -0.15 22 -0.15 3 -0.62 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.27 7 0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 cation 1 3 acceptor 6 14 17 18 20 21 22 rings 6 3 13 14 16 17 19 rings 8 2 4 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0029921400000001 > <PUBCHEM_MMFF94_ENERGY> 74.382 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.626 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 14854733748829111038 10498660 4 13614521882912080171 11140007 195 18040443170112402989 11370993 70 18270389611417361754 11552529 35 17985819578146676415 11578080 2 16482416505903615560 11582403 64 15375895569242634364 11796584 16 16735213909159649978 12236239 1 17275098453518476936 12251169 10 18272653441312623508 12363563 72 16950277425157483276 12403259 327 18201444704695525059 12553582 1 18341049614902609390 12633257 1 18413103965939606882 12707595 3 16226045625764108453 12714826 92 17750230305802455150 12788726 201 17059794255431278017 12892183 10 18269560597203947057 13140716 1 18337393841413599115 13533116 47 18412548712773217467 13583140 156 17916006040291291685 13675066 3 18187367645015252369 13965767 371 16845278458979067968 14178342 30 18047474714264687099 14251758 9 17968096383500307181 14341114 176 18201441359190256354 14341114 328 17775566467830984995 14386348 63 17748827401769022746 14787075 74 16834865241617552212 14957384 54 15482374435459511760 15238133 3 17203336593305831209 15475509 84 17774158977484923760 15527383 91 18412547591786597096 16752209 62 15357687592134851361 17349148 13 17203615861138849505 173720 79 17418375784064848309 17492 89 18272368732279365254 17980427 23 16988550321304174977 1813 80 17385729079732148324 18222031 100 16443353121906848291 19050596 39 17989203771825464035 19141452 34 18334858333672758315 19862831 5 13912602719565644382 20715895 44 17344359852412644833 21033648 29 18188756302278855609 21065198 48 18059571446682917231 21756936 100 17270591710313416328 23184049 59 18334298660615522199 23503953 91 18131066043512494091 23559900 14 18342451577910864496 23622692 88 18130792226393569125 341906 21 15339117952821603571 345986 75 18194674878522685034 3472631 163 14548721924619811258 3797600 57 17128460032132977254 465052 167 16443646665641499331 5104073 3 18342173422854599683 6327066 14 9654129335779675018 633830 44 17843686801309827972 7097593 13 18272367602744196148 7970288 3 16443063880822412299 81228 2 17241312561109446548 8272917 22 18201726162729710820 8509985 295 17418376878606549001 960060 61 12179846156159372801 9709674 26 18262793102650234650 > <PUBCHEM_SHAPE_MULTIPOLES> 436.92 10.01 2.15 1.58 6.5 0.02 0.67 -1.88 -5.37 -2.44 -0.15 0.78 0.38 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 957.508 > <PUBCHEM_SHAPE_VOLUME> 231.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018118: Cinchonine
