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Showing structure for CHEM042516: Phenol, 4-nonyl-, branched
338733 -OEChem-10101914333D 40 40 0 0 0 0 0 0 0999 V2000 6.4636 0.0530 0.9219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 0.0076 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 0.1031 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 0.0358 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2167 0.0072 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 -0.0270 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -0.0321 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -0.0614 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4777 -1.2831 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5354 1.2160 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -0.0310 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 1.1900 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 -1.2246 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 1.2181 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -1.1965 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1978 0.0249 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -0.9207 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 0.8402 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 1.0425 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -0.7068 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 0.9515 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 -0.8111 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8826 0.0290 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 -0.9306 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 0.8331 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -0.9016 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 0.8590 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 0.7907 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -0.9583 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 -2.1582 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9581 -1.3028 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5483 -1.3873 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6029 1.2307 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3047 2.1532 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 1.1993 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 2.1245 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 -2.1806 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 2.1761 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -2.1292 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 0.9791 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 10 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 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 338733 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 18 14 3 9 12 13 5 15 6 10 2 4 16 7 17 11 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 36 0.15 37 0.15 38 0.15 39 0.15 40 0.45 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 3 5 9 10 hydrophobe 6 11 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00052B2D00000001 > <PUBCHEM_MMFF94_ENERGY> 22.9411 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18202565081912689416 10688039 33 18334013874003534732 11287383 113 18343304781986257803 11724838 91 17917425466720851750 12091667 2 18259705601902217833 12236239 1 18343302561398657455 12596602 18 18202003213943211907 12714333 28 15052015662693982312 12730499 353 12751243614166872428 12916748 109 14979965756610714547 13167372 99 18200599094602800753 13533116 47 18335984173297026402 13964095 4 12612745814086440735 14123238 8 16272211873342450195 14123256 10 15913326893117581597 1420 363 16950285104938738555 14251718 22 13039185901308326501 14251732 16 18130786810830250803 14251764 18 18040154033008858532 14251764 46 16487256560573261326 15183329 4 12612746922219508791 15348495 7 17822583814571275361 15475509 35 16516226476632785112 17834072 33 18202565107545375679 17834072 8 14851603297923264755 17834076 25 15339120134511995862 19489759 90 17676488342024852461 22224240 67 18334571374360122250 23035841 295 11097857397971957017 23081809 10 17822301197248977173 23218964 4 14201397192574738347 23402539 116 18333168371716093197 23536379 177 18408886222545628241 23559900 14 15358272596676870317 26918003 58 18259707808608189777 2767999 5 17346878940456153601 28498 318 15068613873353124363 29717793 49 12757149061350193994 300161 21 17846213358617800887 3472631 163 15913038872452703368 351380 3 13912324603095129617 42788 4 18408888438717123813 4325135 7 14908177547839233041 5374978 207 18413390930032130304 59755656 215 15213292011129187891 7062679 117 13758065304268620101 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 19.34 1.18 0.92 16.16 0.02 0 -0.17 3.5 -0.18 -0.09 0.01 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 636.046 > <PUBCHEM_SHAPE_VOLUME> 195 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042516: Phenol, 4-nonyl-, branched
