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Showing structure for CHEM009132: 2-Butenedioic acid (2Z)-, bis(1,3-dimethylbutyl) ester
6433149 -OEChem-10091916593D 48 47 0 1 0 0 0 0 0999 V2000 2.4270 -1.5887 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 -1.5902 0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -0.7700 -1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 -0.7705 1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 1.9428 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 1.9444 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 0.6127 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.6137 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -0.4033 -0.4969 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1756 -0.4024 0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3731 2.7018 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 2.8215 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3713 2.7029 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 2.8231 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 -0.7687 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6526 -0.7666 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -1.6308 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1761 -1.6310 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -2.9204 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.9206 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 1.7420 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 1.7444 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 0.8206 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.1388 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 0.8207 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 0.1400 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 -0.0041 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -0.0041 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 2.8827 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 2.1477 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 3.6721 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 3.0739 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 2.3092 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 3.7569 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 2.8830 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7536 2.1488 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 3.6734 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 3.0746 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 2.3111 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 3.7589 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 0.0788 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -1.5815 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 -1.1348 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2714 0.0814 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 -1.5794 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 -1.1320 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -3.8387 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -3.8390 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6433149 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 14 22 2 23 15 31 35 24 28 17 12 18 30 29 20 25 33 32 34 19 7 36 5 10 37 16 4 9 3 13 26 8 11 6 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.43 10 0.28 17 0.71 18 0.71 19 -0.14 2 -0.43 20 -0.14 3 -0.57 4 -0.57 47 0.15 48 0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 1 4 acceptor 3 5 11 12 hydrophobe 3 6 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0062297D00000001 > <PUBCHEM_MMFF94_ENERGY> 39.1272 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 10646746 165 18408326557741314182 10670039 82 18048325736760854756 10871710 139 17257098593262640004 11221954 11 18410856559639912993 11595378 159 17240477018113451681 11615756 256 18410863161004939269 12100795 323 18049993682456450516 12403259 415 18410860957686313668 12403260 363 18410848867353869126 12596599 1 10665217125356632060 12596602 18 15719688652526479885 12633257 1 18189890920663152736 12769317 202 18267579104935115945 13402501 40 18410856563935270048 14251764 38 18410855460128772432 14466204 15 18264481794250589786 14957384 54 18188474827095838784 18186145 218 18202007603056974602 192875 21 17560813125717913610 20398071 114 18336257925817251397 20567600 299 18057316198111090488 20621476 13 18192703445553031461 21279426 13 18194127305117224486 21860390 5 17912079456497879806 22749437 52 18410851066377170145 23557571 272 18041576831220725035 238 59 18060124423611877744 3187 122 17472684205859697467 3524813 1 18410857654856489032 474 4 18339358544254226301 54672768 99 18409446947516807156 7808743 9 17976264857030682020 84936 182 18192995915635333915 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 9.18 4.16 1.34 0.01 1.09 0 5.78 0 0 0 0 0.8 2.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 744.316 > <PUBCHEM_SHAPE_VOLUME> 237.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009132: 2-Butenedioic acid (2Z)-, bis(1,3-dimethylbutyl) ester
