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Showing structure for CHEM004363: 2,4-D butoxyethyl ester
16002 -OEChem-10091907383D 38 38 0 0 0 0 0 0 0999 V2000 4.0522 2.3162 0.2538 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 -2.3699 0.8757 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 0.5810 0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 1.1283 0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 0.5973 -0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 2.5580 -0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 -1.0991 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1479 -1.7303 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3748 0.0282 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 1.6431 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6615 -2.8267 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 2.1736 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 0.2524 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 1.4587 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -0.0760 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 0.6017 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -1.4628 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.1075 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -2.1719 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -1.4943 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 -0.7094 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -1.8579 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9626 -2.1509 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9239 -0.9640 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1416 0.8076 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 -0.3579 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 1.2616 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 2.4440 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9210 -3.6254 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5772 -3.2658 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8892 -2.4302 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 3.0086 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 2.5119 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 -0.5459 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 -0.0574 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -2.0039 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0447 0.4199 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -3.2520 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 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 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16002 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 51 57 56 52 15 31 38 41 66 21 54 46 79 77 49 12 35 61 17 78 18 53 88 43 60 40 62 80 20 74 11 64 29 65 58 8 23 45 9 70 28 4 24 48 72 50 75 71 10 39 30 34 37 13 68 55 22 36 32 84 16 67 85 6 5 33 26 86 47 81 69 25 59 27 7 63 42 73 87 83 82 3 14 2 76 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.28 12 0.28 13 0.34 14 0.66 15 0.08 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 3 -0.56 36 0.15 37 0.15 38 0.15 4 -0.43 5 -0.36 6 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 11 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 15 16 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> 00003E8200000001 > <PUBCHEM_MMFF94_ENERGY> 37.7676 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.379 > <PUBCHEM_SHAPE_FINGERPRINT> 10378564 45 11963389644000070416 10753850 27 18335986450220010531 10939801 23 17914896671697429175 11724838 91 18411699920151573516 12596602 18 17775008955443297907 13533116 47 18410014372440769296 13862211 1 18335141986002351979 13885169 86 10375868602420837403 14211702 104 18411709763958490927 14251740 57 18200606816879821478 14671636 106 18411420592822385470 14848160 23 18334292059234996573 15183329 4 12973881499061276055 15188451 53 18409727339981709625 15880784 105 18341337708028421041 18222031 100 17095529478561233108 20028762 73 18410856525560568034 20526848 3 9655578517805574891 20621476 66 9511461130590269499 21130935 74 18198058085162016746 21197605 99 18342459261634601230 23389318 12 17894919533954567310 23402655 69 8790588304960362120 23559900 14 16588889939583664220 3014063 24 18334574637780977355 5104073 3 18131635564956055777 559249 180 18410294693226149081 5718773 13 18335136475290552347 59682541 35 17917703630452045618 60123966 16 15430329082444444270 7495541 125 17846775208906854216 96874 4 18341045311662390079 > <PUBCHEM_SHAPE_MULTIPOLES> 391.85 20.68 3.19 0.88 28.05 0.31 0.03 19.72 3.21 0.71 -0.02 -0.11 0.03 -1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 764.363 > <PUBCHEM_SHAPE_VOLUME> 237.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004363: 2,4-D butoxyethyl ester
