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Showing structure for FDB003051 (Cetyl alcohol)
2682 -OEChem-03122000243D 51 50 0 0 0 0 0 0 0999 V2000 10.0552 -0.4067 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -0.3800 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 0.4825 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 0.4372 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 -0.3373 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -0.4239 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 0.4694 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 0.4435 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 -0.3550 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -0.4135 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4176 0.4492 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 0.4510 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6724 -0.4264 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6443 -0.4067 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9397 0.4235 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9118 0.4353 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1889 -0.4420 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -0.9852 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -1.0812 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 1.1557 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.1170 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 1.1075 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 1.0757 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -0.9694 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 -1.0208 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -1.0498 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -1.0992 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 1.1202 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 1.1341 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 1.0527 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 1.1352 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0754 -0.9775 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 -1.0471 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 -1.0053 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -1.1215 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4224 1.1009 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 1.1061 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 1.1710 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 1.0283 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7014 -1.0316 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6291 -1.1216 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6709 -1.0105 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6341 -1.1240 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0004 1.1041 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9030 1.0425 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9295 1.0195 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9724 1.1218 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1741 -1.1104 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2733 -1.0531 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0828 0.1857 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8359 0.1705 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 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 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2682 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 48 30 20 17 19 14 6 40 49 13 41 37 28 23 32 31 45 10 33 8 7 50 5 38 12 35 47 15 11 3 22 36 34 18 43 2 52 46 29 24 21 25 51 39 26 44 9 16 27 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 16 0.28 51 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00000A7A00000001 > <PUBCHEM_MMFF94_ENERGY> -2.3052 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18410855455843757021 14251764 46 18410573985151464135 14251920 1 18411138030326840179 15510794 2 18409735057848744443 232437 2 18343864424846737159 23521765 1 18341895190345685353 23581129 1 18409448089539575815 246663 6 16415481557844792833 33684 2 18410855460128161795 4325135 7 18410856559645084068 67123 10 18410573993741385733 8209 1 18410575088958052712 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 38.44 0.79 0.62 1.31 0.01 0 -1.95 3.47 0.05 0 0.06 0 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 612.481 > <PUBCHEM_SHAPE_VOLUME> 223.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003051 (Cetyl alcohol)