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Showing structure for CHEM015290: 1,2-Benzenedicarboxylic acid, 1-(2-butoxy-2-oxoethyl) 2-butyl ester
6819 -OEChem-10091912033D 48 48 0 0 0 0 0 0 0999 V2000 -1.9368 1.5121 -0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -0.5789 0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 -0.8920 0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 0.0163 -2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 0.1256 2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -1.6416 -1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 3.7380 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 -0.4497 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 3.4638 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9613 -0.8254 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 2.4785 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 -0.9770 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 4.7325 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 -0.2604 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 -0.5978 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -0.9938 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 0.3192 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 -1.0651 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -1.8569 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 -0.5236 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -0.4881 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 -0.9836 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 -1.9282 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 -2.3240 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 4.5045 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 4.1277 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8396 -0.8405 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 0.6406 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 2.7297 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 3.0405 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8467 -0.4455 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -1.9163 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 2.0784 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 2.7175 -2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -0.5640 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -2.0713 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 5.4820 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 4.5131 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 5.1666 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2003 0.8324 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1017 -0.5428 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4008 -0.6439 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 -0.7630 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -2.1747 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 0.6044 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -0.9339 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 -2.2918 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 -2.9963 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 9 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 10 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 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 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 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6819 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 86 94 23 48 75 27 4 2 8 76 80 45 37 79 71 10 54 49 36 81 17 28 14 113 59 92 30 21 91 102 85 53 87 12 111 98 32 106 88 13 52 110 42 70 41 44 33 63 105 46 101 103 26 61 20 72 16 35 68 95 82 47 90 104 19 118 31 107 77 38 73 112 58 39 24 89 51 34 96 109 60 97 78 116 57 93 25 64 117 62 3 56 69 15 67 115 65 66 5 108 6 18 43 99 74 22 11 29 84 114 55 100 40 9 50 7 83 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.43 11 0.28 12 0.28 15 0.09 16 0.09 17 0.63 18 -0.15 19 -0.15 2 -0.43 20 0.63 21 0.34 22 0.66 23 -0.15 24 -0.15 3 -0.43 4 -0.57 43 0.15 44 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 13 hydrophobe 1 14 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 15 16 18 19 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 00001AA300000001 > <PUBCHEM_MMFF94_ENERGY> 42.777 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10291535 26 18337391518173733240 10937287 8 17397815792082244060 11101153 10 18337399331194290524 11315181 36 16805609187682295454 12788726 201 18193544585212671633 14713325 29 18199189481940688828 15348495 7 9367047953905856702 17093844 174 8862933958529098406 17980427 23 17846234271404415529 1813 80 17988657327579048013 19489759 90 17240482511972793730 20771845 35 17102020110675376339 21304253 13 18412550929335083897 21927370 108 17968958430027231008 23402539 116 17385441050541008555 23419403 2 17972296659420295453 23557571 272 18336265665168503054 23559900 14 17095803334213076662 283562 15 18334577897740322218 531348 171 18057039104602538686 84936 31 17909543197222079665 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 13.54 4.06 1.73 36.83 8.12 -0.1 -11.41 -1.54 -3.38 1.26 -1.59 0.5 1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 923.413 > <PUBCHEM_SHAPE_VOLUME> 268.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015290: 1,2-Benzenedicarboxylic acid, 1-(2-butoxy-2-oxoethyl) 2-butyl ester
