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Showing structure for CHEM044315: dibutyl terephthalate
16066 -OEChem-10101915403D 42 42 0 0 0 0 0 0 0999 V2000 3.5868 -0.2295 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 0.2276 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -2.3959 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 2.3974 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 0.5052 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 -0.5034 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 0.0771 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3342 -0.0753 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 -0.6947 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 0.6964 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 1.2781 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2653 -1.2762 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -0.5757 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 0.5771 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -1.1892 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 1.1781 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -1.3875 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 -0.8112 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 0.8126 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 1.3890 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 1.1359 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 1.1276 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6477 -1.1337 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6652 -1.1261 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -0.5571 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5543 -0.5209 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5269 0.5593 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5578 0.5224 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 -1.3060 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -1.3069 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 1.3080 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1030 1.3082 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 1.9191 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3050 0.9484 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 1.8782 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1201 -1.9177 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3089 -0.9466 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0896 -1.8759 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -2.4709 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -1.4822 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 1.4820 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 2.4727 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16066 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 6 21 25 10 18 3 23 30 12 15 17 19 27 9 22 8 11 2 24 28 4 16 20 5 7 31 29 13 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.28 13 0.09 14 0.09 15 0.63 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 11 hydrophobe 1 12 hydrophobe 1 3 acceptor 1 4 acceptor 6 13 14 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 00003EC200000001 > <PUBCHEM_MMFF94_ENERGY> 35.741 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186801405343716488 10050765 1 18122344571077694946 106641 1 18412262860802631107 10968037 39 18410292510987149839 11638347 137 16877656843413333586 11724838 91 18333169475127114182 13899415 154 17561362881357637456 13968360 50 15068616072508100307 14123256 10 18410573989451693318 14251732 16 18410856551055129809 14251752 14 11959734854675515930 14251764 18 18410856559645071105 14251764 46 18410293622581832650 14671636 106 17845366812549279647 15196674 1 18266740177563025418 15728490 51 18343581880365407671 18335252 98 18343586235077136758 20281389 69 18261108561686381032 20621476 8 10015869773006587371 21049683 271 18341332274884871968 21095086 128 16773798095254249046 21150785 3 18410855477313305765 21267235 1 18342461425986030957 21365058 27 16559032692503843223 22224240 67 18113617898197636802 22896161 15 18411138034627049733 23218964 4 9439400228915658291 23559900 14 18337105769419817489 3009799 131 14417853644235233415 335352 9 18410575131907719533 34797466 226 17489873748111927020 3545911 37 18413670202043838030 4325135 7 18410575093253020342 5104073 3 18194401095663485826 5207 217 18407760339481102994 59682541 35 18410574023806157411 8209 1 18410573993741385733 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 22.38 1.74 0.6 0.08 0 0 0 -0.4 -0.01 0 0 0 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 778.427 > <PUBCHEM_SHAPE_VOLUME> 228.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044315: dibutyl terephthalate
