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Showing structure for CHEM004880: BUTANAL DIBENZYL THIOACETAL
71587383 -OEChem-10091915173D 42 43 0 0 0 0 0 0 0999 V2000 -1.8460 1.4183 -1.3577 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.5578 -1.2974 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 -0.0495 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -0.0571 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 -0.1000 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 2.6504 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -2.7130 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 -0.0192 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 2.5355 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4224 -2.5287 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 2.3084 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -3.0119 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -1.8744 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 2.6559 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 2.2020 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -2.8409 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 2.5495 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -1.7033 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 2.3226 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -2.1867 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -0.0087 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 -0.9111 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 0.8300 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 0.7337 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 -1.0261 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 2.5859 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 3.6448 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -3.7314 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -2.6356 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -0.8551 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 0.9149 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5883 -0.0565 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 2.2097 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -3.5256 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 -1.4949 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 2.8466 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 2.0233 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -3.2173 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 2.6459 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -1.1938 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 2.2390 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 -2.0529 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71587383 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 48 45 101 84 74 29 71 64 8 18 70 43 31 20 34 3 72 102 24 69 19 81 54 100 21 32 80 77 58 62 67 13 97 46 5 87 86 53 60 94 17 12 95 92 51 50 63 66 36 55 30 56 65 23 105 89 98 33 61 78 44 85 57 82 38 27 26 7 68 16 99 14 104 73 79 76 47 6 25 11 35 9 59 39 37 83 49 91 10 96 52 42 4 88 90 22 93 103 40 2 41 15 75 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.46 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.46 20 -0.15 3 0.46 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 6 0.37 7 0.37 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 8 hydrophobe 5 1 2 3 6 7 hydrophobe 5 1 3 4 5 6 hydrophobe 5 2 3 4 5 7 hydrophobe 6 10 12 13 16 18 20 rings 6 9 11 14 15 17 19 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> 0444563700000001 > <PUBCHEM_MMFF94_ENERGY> 41.885 > <PUBCHEM_FEATURE_SELFOVERLAP> 34.556 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17617372883817775166 12156800 1 15551386223295602128 12422481 6 18193810774295093344 12592029 89 18192723456432729017 13140716 1 18338507672604531098 14022349 108 18410860971214754937 14178342 30 17909255120458960385 14251757 5 15965135519535279223 17357779 13 17981303617703037605 17492 54 18116175340900635862 20905425 154 18411975901516648038 21421861 104 18196957516639859561 23419403 2 18042113289957581741 35225 105 17259377842217263827 469060 322 17976274438617202338 6287921 2 18201432554185916219 81228 2 17403441988617093297 > <PUBCHEM_SHAPE_MULTIPOLES> 419.29 6.7 5.04 1.42 9.04 0.18 0 0.29 1.85 -4.74 -0.75 -0.12 -0.18 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 830.079 > <PUBCHEM_SHAPE_VOLUME> 249.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004880: BUTANAL DIBENZYL THIOACETAL
