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Showing structure for FDB016303 (5(1->10)-Abeo-1,12-patchoulanediol)
162979506 -OEChem-03252302263D 43 45 0 1 0 0 0 0 0999 V2000 0.4055 1.4341 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 0.3088 -0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 -0.9929 0.6496 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4208 0.6680 0.5527 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7339 -1.1454 -0.4694 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7692 0.9106 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 -0.1751 -1.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1126 -0.6413 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -1.8993 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 -0.4185 0.0525 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3020 -1.4653 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 1.1907 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 0.7322 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -1.6040 2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 0.7403 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 2.3257 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 0.0315 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -2.1971 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 0.2036 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -1.4779 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 0.1544 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 -1.9713 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -2.9345 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -1.2125 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 -2.2296 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -1.3459 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 0.8076 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 2.2844 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 1.6300 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 0.4029 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -1.2798 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -2.6957 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -1.3918 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 0.6184 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -0.0843 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 1.6319 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 3.1090 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 2.5384 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 2.4050 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 2.3888 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 0.9309 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 -0.7643 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 0.5840 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 40 1 0 0 0 0 2 17 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 162979506 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 17 0.28 2 -0.68 4 0.28 40 0.4 43 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 6 15 16 hydrophobe 6 3 4 5 10 12 13 rings 8 3 4 5 6 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 09B6DEB200000001 > <PUBCHEM_MMFF94_ENERGY> 193.2143 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.688 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18268418062910333610 10353120 184 18264192776788814327 10702982 57 18188210892522906623 10863032 1 17970356914154213033 10948715 1 18044100059549423581 11206711 2 18342167895041408404 11315181 36 16487265349004809590 11578080 2 16199289053536767563 12138202 97 18342740663253112663 12173636 292 17968387813757568436 12423570 1 18268731466399245949 12491281 212 17560807567597481681 12808571 1 17968097469288295376 13024252 1 17895486902606162574 13299463 15 18202284706015038044 13380535 239 17557958874682742237 141345 1 17168720621462728714 144361 1 17987776588790092317 14943859 89 18410580560941677076 15219456 202 17488735804752679136 15375462 478 14620250683613855006 15557651 10 18340206263429380145 16945 1 18410847767862853173 17844478 74 18128818727533765990 18186145 218 18202562856930050888 19837323 101 17968388878687742560 21501502 16 18129102393012486304 21922407 69 17605252043779435879 21930827 45 18410851062118600147 22802520 49 18270961378938284340 23236772 104 18260547831260224703 23419403 2 16231143116600608449 23493267 7 18268151959183374720 23559900 14 17917711254868146190 241688 4 18339070618357741945 25 1 17701260222406989201 2748010 2 17702928340296396752 305870 269 17532653429927977800 394222 165 17829897524921161521 430814 3 17823133423875960605 528886 8 18410856546770744424 53812653 8 18114178609945452601 5845 1 17268877554009244485 6333449 129 18131633378600858500 81228 2 18267573792461465123 9999458 23 18114192929788728917 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 4.07 1.94 1.69 3.02 0.14 0.32 0.8 -1.08 -1.15 0.14 0.14 -0.23 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 715.933 > <PUBCHEM_SHAPE_VOLUME> 189 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016303 (5(1->10)-Abeo-1,12-patchoulanediol)
