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Showing structure for CHEM016876: Sparteine
644020 -OEChem-10131903303D 43 46 0 1 0 0 0 0 0999 V2000 -1.5034 0.5000 0.6146 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1032 -0.7028 0.2352 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3389 0.2017 -1.6049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6100 1.7571 0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6851 0.1889 -0.8193 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5901 0.6547 0.5516 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3038 1.5810 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 1.7358 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -0.8662 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -1.1502 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 0.8992 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 0.5663 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -1.7472 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 -1.1334 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 -0.1761 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 -0.7441 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.5647 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 0.0458 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 2.7407 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 0.9706 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 0.7379 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 2.3680 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 1.6648 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 1.8563 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 2.6074 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -1.8629 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 -0.8121 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 -1.9784 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 -1.3558 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 1.8800 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 0.9175 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 1.3933 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 0.7577 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 -2.7374 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -1.7509 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -2.1187 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 -0.4173 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 -0.0868 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 -0.0285 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 -0.6449 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -1.5433 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -1.7200 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -2.3237 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 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 19 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 644020 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.81 12 0.27 13 0.27 2 -0.81 5 0.27 6 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 2 cation 6 1 3 4 5 7 8 rings 6 1 5 10 12 14 16 rings 6 2 3 4 6 7 9 rings 6 2 6 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0009D3B400000001 > <PUBCHEM_MMFF94_ENERGY> 17.8366 > <PUBCHEM_FEATURE_SELFOVERLAP> 32.171 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 14996003250398592663 10863032 1 18336539400582484625 10922049 32 11743835884915918405 10948715 1 10664101159851004259 11086676 242 18273216378586949322 11132069 177 18059850649701056098 11471102 22 18335700563457376954 11578080 2 17985233444255469713 11769659 78 18408600353237196450 12251169 10 17917713500144297755 12382932 28 17703799080728300873 12423570 1 15890325993831608205 13296908 3 17967527952308714574 13299463 15 12901849193410998253 13571099 52 12247681590585736356 13581323 91 16845575343907662949 13764800 53 15482397486517555227 14178342 30 17060076856111425175 14787075 74 16906352171898512469 14817 1 14907035249093061973 14943859 89 11600006552488132247 15309172 13 17703781505653800790 15375462 189 18341614849314265627 15375462 478 18060700597932743937 15775835 57 8718829799137870315 16945 1 18262796396932017476 17834072 14 17530681026252992039 17844478 74 18187920651855548588 1813 80 18262250940770543070 18186145 218 10231757811953116544 19422 9 18202283606619441674 19862831 5 12685090384484557251 200 152 18337659871618984167 20361792 2 17967537860956431175 20671657 53 15936412238568564606 21524375 3 10663810884454610085 22112679 90 17489019500021824973 22445834 79 18343864437325294771 231179 274 11959742533676244475 232386 152 18202009862515292151 23382010 3 11458434560556053069 23388829 49 18341895220505661885 23402539 116 13262387856842260678 23463225 33 18273496783937474548 23557571 272 16370994196662314796 23559900 14 13984657071404592540 23566358 27 18342750585403318742 2748010 2 18195789796614947372 276578 36 15554453959437006942 296302 2 17386006199564515277 298252 57 10881398737923065509 305870 269 12535631548417637972 77492 1 18131351963664116549 81228 2 17024018259813050093 83771 10 18334856112651959138 90316 7 17989211421410664697 > <PUBCHEM_SHAPE_MULTIPOLES> 339.89 6.13 1.83 1.4 0.13 0.13 -0.26 -2.73 1.87 0.51 0.05 -0.7 0.13 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 715.769 > <PUBCHEM_SHAPE_VOLUME> 183.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016876: Sparteine
