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Showing structure for CHEM009042: Isopropyl Laurate
25068 -OEChem-10201916033D 47 46 0 0 0 0 0 0 0999 V2000 -5.4793 -0.5506 -0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 1.5133 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 -0.4641 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 0.4203 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 0.3677 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -0.3688 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 0.4537 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -0.5103 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0407 -0.3994 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 0.3292 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3274 0.4303 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -0.5173 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5940 -0.4082 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 0.2964 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 -0.0019 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8030 -1.0486 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5032 0.4582 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -1.2123 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -1.0089 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 1.1359 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 1.0100 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 1.1313 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 0.8943 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 -0.9253 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 -1.1210 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 1.0349 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.1767 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5498 -1.2618 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -1.0508 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 -1.0828 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0204 -1.0239 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 0.8644 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 1.0961 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3618 1.0440 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3131 1.1225 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 -1.2630 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 -1.0368 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6123 -1.0060 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4783 0.2366 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 -1.0881 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9879 0.8525 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7636 -0.6589 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9152 -1.3742 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5517 -1.9413 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4521 0.7773 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8109 1.3016 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0889 -0.3491 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25068 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 56 67 8 27 21 80 88 89 14 68 35 94 59 98 12 40 24 72 47 28 85 70 6 22 30 33 60 25 3 58 87 84 42 7 92 32 4 48 64 91 81 51 93 71 79 34 17 96 100 29 36 90 55 13 53 54 76 97 99 86 11 43 74 38 73 2 95 44 18 69 26 78 20 52 45 23 83 62 75 9 15 65 82 49 31 5 10 37 41 66 63 57 46 61 77 19 16 50 39 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 12 0.06 14 0.66 15 0.28 2 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 13 hydrophobe 1 2 acceptor 3 15 16 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 000061EC00000001 > <PUBCHEM_MMFF94_ENERGY> 7.3551 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18273215305762880281 12091667 2 18040151817127311813 13964095 4 13542465358352533985 14123256 10 16271928212253831082 14251764 18 17822008701249093178 14251764 46 17240482507102475691 14428016 248 17775571966191308712 17834076 25 18410011039498278406 18006028 8 10953457431825984334 20621476 8 14333411142832620136 21095086 128 17385439917397019354 21150785 3 17312821580565042874 21315763 28 18260265248678038316 220451 1 17203601575718998862 22224240 67 14201398296634651832 232437 2 18408885127967621834 23521765 1 18341894095730392134 246663 6 17748828510366255646 28498 318 13542469752853242012 33684 2 18334293167689830794 57583515 80 8718826492471793341 59682541 35 18410856594026019098 67123 10 18260829315660176780 8209 1 18410573989451699694 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 30.73 0.93 0.79 31.72 0.06 0.19 -2.39 3.98 -0.8 -0.04 -0.98 0.1 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 617.138 > <PUBCHEM_SHAPE_VOLUME> 216.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009042: Isopropyl Laurate
