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Showing structure for CHEM018672: Quinine ethyl carbonate
6975516 -OEChem-10091913353D 57 60 0 1 0 0 0 0 0999 V2000 0.2971 2.0676 -0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 3.9390 -0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 1.9268 -0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 -2.3485 -2.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 -1.2382 0.3223 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2882 -0.7928 2.9302 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -0.2833 -1.3474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8260 0.2368 0.2175 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8178 0.8328 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -1.0269 -0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8054 -1.3013 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 -1.5113 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 -1.8815 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 0.6471 -0.0858 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4772 -0.1886 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 0.1216 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 -0.5099 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 -0.7180 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 0.5051 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 2.5797 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 -1.1598 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 -1.1211 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 0.0226 3.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 -1.9981 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 -1.9603 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 -2.3990 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 4.6398 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 6.1289 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 -3.2093 -2.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 0.1211 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 0.6771 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 1.6208 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 1.3033 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -1.9189 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -2.1068 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 -0.8143 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -1.0604 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -2.5914 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -1.8051 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -2.9606 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 0.3201 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 0.7292 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 -1.4149 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4819 0.1370 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 1.1704 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -0.8056 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 0.2895 4.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -2.3552 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 -3.0528 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 4.3837 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 4.3510 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 6.3978 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 6.4298 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 6.6964 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 -3.4169 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -4.1715 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 -2.7210 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 21 2 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6975516 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 7 4 2 11 9 5 10 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.43 10 0.14 12 0.27 13 0.27 14 0.42 15 -0.29 16 -0.14 17 -0.3 19 -0.15 2 -0.43 20 0.87 21 0.31 22 -0.15 23 0.16 24 -0.15 25 0.08 26 -0.15 27 0.28 29 0.28 3 -0.57 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.62 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 17 hydrophobe 1 4 acceptor 1 5 cation 1 6 acceptor 6 18 21 22 24 25 26 rings 6 6 16 18 19 21 23 rings 8 5 7 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 006A701C00000001 > <PUBCHEM_MMFF94_ENERGY> 97.7708 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.553 > <PUBCHEM_SHAPE_FINGERPRINT> 11101153 10 18262245534014015212 11578080 2 17988352754279458137 12160290 23 18048341971236060184 12363563 72 18188497985464767514 12553582 1 18264231229789641202 12788726 201 18262505988729266865 13009979 54 17630061583136729823 13134695 92 18118124907459386669 133893 2 17836377312337332539 13911987 19 17319607929814994356 17349148 13 18340494460542034282 17980427 26 15589562736002141441 1813 80 18269855240139281383 18336668 15 17702379744393119871 20567600 347 17254000745121690869 20600515 1 18198916987619853326 20626108 58 18056181699632495311 21304303 282 17387393671538145893 23419403 2 17058052676025061019 23559900 14 15647618990437682182 23598288 3 17753643189779156996 3380486 145 18270975556825892936 376196 1 17252592278952616248 38695281 34 17398942782899996269 46194498 28 17688565566696785671 469060 322 18343300405098611590 57527295 17 17823390817478113839 59025328 239 18127392656952849511 5969126 39 18410564107275426708 6677587 24 16394585563467500213 > <PUBCHEM_SHAPE_MULTIPOLES> 563.37 9.26 5.18 2.43 14.25 11.92 1.1 -7.06 -1.22 -7.98 -3.42 -2.39 -1.46 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1215.152 > <PUBCHEM_SHAPE_VOLUME> 304.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018672: Quinine ethyl carbonate
