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Showing structure for CHEM043870: Etobenzanid
12771065 -OEChem-10101915203D 37 38 0 0 0 0 0 0 0999 V2000 -3.3164 -2.5956 0.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5132 -2.3325 0.1917 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 -0.3218 -0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 0.1472 -0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 2.3231 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 0.0579 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 0.7454 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 0.0288 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 0.1142 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 1.6041 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -0.4717 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 1.1194 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 1.2458 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 -0.8299 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 -1.0420 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 1.3678 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 0.6008 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 -0.9432 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 1.4665 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 0.3110 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9555 -1.0924 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3903 -1.5029 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 2.5541 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 -1.1554 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 1.9586 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -1.7756 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5543 -0.8908 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 2.3135 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 1.5566 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 0.7516 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 2.4426 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1761 0.4072 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 -0.9854 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 -1.8666 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0814 -0.7403 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5784 -1.6036 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 -2.4545 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12771065 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 23 5 19 22 13 9 28 2 24 27 17 16 3 29 26 6 14 4 15 25 30 12 11 18 8 21 7 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 0.56 18 0.18 19 -0.15 2 -0.18 20 -0.15 21 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 28 0.15 3 -0.36 31 0.15 32 0.15 4 -0.56 5 -0.57 6 -0.55 7 0.09 8 0.08 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 7 8 10 11 13 14 rings 6 9 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 00C2DEF900000001 > <PUBCHEM_MMFF94_ENERGY> 72.2918 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.482 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17846774127344890776 10299344 5 18187085044857382418 106641 1 13758068623929887719 11315181 36 18410858772176045449 11524674 6 17418372501845230414 11719270 70 18201719536017744838 11963148 33 18410285909354527406 11991303 11 13984958341500358976 12091667 2 16877944914937986629 12166972 35 17822014212004007468 12236239 1 17894633668597918860 13288520 33 18408323294062008901 13533116 47 17313094217079379392 13668630 136 16153710937679519482 13862211 1 18409731780993769822 13885169 127 18336826403572599320 14251764 18 18335421287878617638 14556957 393 15358270277521385134 15048467 5 10735873976683653784 15183329 4 15430032158802490250 15196674 1 18340208587544731477 15716309 27 18410856572529972716 21130935 74 18342457020004116042 21150785 3 13262685824873046770 21267235 1 18336551607459671747 21315763 28 18409448111025020332 21781051 124 18130520686705421558 22224240 67 16486969596586239806 23035841 295 18335139782636493954 23402539 116 18333730221303571652 23522609 53 18118716316188780628 23559900 14 18341044237466885593 26918003 58 18202284714689576513 3004659 81 18113615715900647544 3009799 131 12973606634297670982 33532 11 18187362083412932306 335352 9 18410292524157154973 4073 2 18260834850987038778 4214541 1 18412266151607669477 465052 167 18413671323109469172 5104073 3 18272653492926435657 559249 180 18408602561446543915 5758199 1 13110962028980525788 59682541 35 18060131060243373962 59755656 215 18341054025897468934 59755656 520 17022903466876192835 9709674 26 18342184418624920175 999808 66 17822303422190106795 > <PUBCHEM_SHAPE_MULTIPOLES> 433.9 20.49 2.21 0.71 26 0.58 0.02 10.49 -3.25 -2.42 -0.18 0.24 0.07 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 897.875 > <PUBCHEM_SHAPE_VOLUME> 248.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043870: Etobenzanid
