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Showing structure for CHEM012800: Butanoic acid, 3,3-bis[(1,1-dimethylethyl)dioxy]-, ethyl ester
108769 -OEChem-10101915353D 48 47 0 0 0 0 0 0 0999 V2000 -1.0297 -1.1189 0.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 1.0479 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 -0.5692 -0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5999 2.1390 0.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -1.5136 0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -1.0881 -1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 0.0034 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 -1.6248 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 3.2829 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 -0.5489 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 0.5042 2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 -2.0275 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3832 -1.1011 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -2.7983 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 3.5262 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 4.4654 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 3.0237 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 -1.0680 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.0438 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 -2.4905 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -1.3864 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 0.2329 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 0.9417 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 1.2810 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -0.3166 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 -2.4737 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -1.1548 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 -2.7601 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 -0.7667 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 -0.2290 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1647 -1.8649 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 -2.4740 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -3.2423 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -3.5938 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 2.7282 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 3.5760 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 4.4656 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 4.2740 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 4.6245 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 5.3901 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 2.7134 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 2.2251 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 3.9225 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -1.2695 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 -2.8977 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -1.6508 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 -3.2521 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -2.9022 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 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 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 108769 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 11 15 19 7 21 25 9 12 2 23 14 20 4 16 10 6 13 3 8 5 26 17 24 27 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.28 10 0.06 18 0.66 19 0.28 2 -0.28 3 -0.28 4 -0.28 5 -0.43 6 -0.57 7 0.56 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 6 acceptor 4 8 12 13 14 hydrophobe 4 9 15 16 17 hydrophobe > <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> 0001A8E100000001 > <PUBCHEM_MMFF94_ENERGY> 37.0923 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11045515 52 18260832596387580142 11101153 10 18335150787265742894 11833330 49 18336540504578743490 12788726 201 18045492024011464226 13004483 165 18338506444249451230 13681431 1 18338228400750559107 13955234 65 17979079610934396579 14004458 79 18267311923614861109 14508225 48 18339634560306073612 15502722 9 17977102693121882743 15842332 3 17628931307169980451 167882 2 17830733515089651756 17539 30 18195799683128372876 1813 80 18270981092775337367 18915476 22 17830470731504372947 20600515 1 18130796645915410519 20602899 9 17265246575577268330 20671657 53 18411985788262779415 21304303 282 17322356365123234126 21339142 126 18194131707073171514 21426921 1 18194685852760503514 21524375 3 11169909493834912066 22112679 90 18196682664095939458 23114952 82 18045497766841161455 23175994 123 18408325492938006587 23402539 116 18261682450283435834 23419403 2 17559081364380349024 23526113 38 17532102763533648098 23557571 272 18265031597129477728 23559900 14 18267289019356735127 23598288 3 17610380101687048642 298252 57 16964621916089502233 3060560 45 17473534132986008557 458136 41 17616549783648252587 532947 4 17979643660652724404 57262259 84 18269833108082887542 6442390 28 17333942949579253304 6786 2 8269150455525699692 7364860 26 18121774199800685277 81228 2 18265610983569287001 9925002 15 18267324052613586877 > <PUBCHEM_SHAPE_MULTIPOLES> 376.37 6.75 5.39 1.44 2.58 7.15 0.27 -10.29 -1.47 2.37 -1.21 -0.53 0.13 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 717.142 > <PUBCHEM_SHAPE_VOLUME> 234.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012800: Butanoic acid, 3,3-bis[(1,1-dimethylethyl)dioxy]-, ethyl ester
