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Showing structure for CDB000361 (Moupinamide)
5280537 -OEChem-09042102013D 42 43 0 0 0 0 0 0 0999 V2000 4.0509 -2.5130 0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 -3.5821 -0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 3.2930 -0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -1.2626 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 1.6570 0.9217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 1.9368 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 2.3080 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 0.4607 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 -0.3780 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 -0.0303 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 -1.7424 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 -1.3947 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 2.2114 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 0.9294 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -2.2508 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 1.7147 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 1.3286 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -0.4316 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -1.1750 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 1.5674 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -0.5471 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 0.8241 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 -2.9233 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 2.5020 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 2.2502 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 3.3929 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 2.0159 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 0.7499 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 0.0070 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9535 0.6281 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 -2.4041 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4597 -1.7784 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 2.6715 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 0.3983 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -0.9596 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 2.6351 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 1.3258 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 -3.7581 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 -0.6631 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 -2.5161 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 -2.6037 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 -4.0150 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 38 1 0 0 0 0 3 13 2 0 0 0 0 4 21 1 0 0 0 0 4 39 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280537 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 47 25 35 19 44 4 48 66 64 14 51 46 65 12 21 60 28 16 26 39 37 10 13 68 45 57 67 38 56 40 11 7 32 23 62 58 29 20 30 17 31 36 61 54 15 6 24 41 50 53 3 55 22 52 5 8 9 34 2 33 70 27 69 18 59 63 43 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.62 14 0.03 15 0.08 16 -0.18 17 -0.14 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 0.28 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 5 -0.73 6 0.14 7 0.3 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 14 18 19 20 21 22 rings 6 8 9 10 11 12 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 12 > <PUBCHEM_CONFORMER_ID> 0050931900000001 > <PUBCHEM_MMFF94_ENERGY> 65.2564 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17201085772982690633 105312 117 14923946743293482745 11135609 149 16227435276109188658 11186622 123 18408598171452274346 117089 54 17975986676336650675 11796584 16 18270966726352227804 11963148 33 18118120261350115122 12107183 9 17905890275380111000 12174731 88 17975402530112747947 12633257 1 15554446353192577829 12760667 363 18272930553541577957 13103583 49 17845950618705134257 13167823 11 18411983529226006748 14251751 18 18201718470232397896 14251764 30 18118410777137499547 14480069 147 18113905948695736955 15250474 111 18264485096737451610 15352361 1 18412263969252508845 15537594 2 18410020935366711625 15728490 51 18413387632219738590 16110190 28 18272657865656530565 17492 89 18196089061457052013 17780758 139 17775291556160590249 17857418 61 18337669720401032616 20028762 73 18411418376619410114 21054139 6 18335987545246909908 22950370 63 18411420643728678589 23424784 1240 18130239172198376678 23559900 14 18271798073344820897 2838139 119 8358269115942070073 3004659 81 18259982682473510244 314194 84 18336276737562855585 3246872 21 18410851087963153223 329604 57 18411139177098926150 351380 3 18343021111838140951 439807 62 18335140916887954091 44062 13 18335697222548165109 44880168 125 17203337718661343775 46194498 28 17241606311155287357 5104073 3 17989207044781071912 559249 180 18411702046208072177 6431902 208 18410293652900201103 7495541 125 17917707994571789664 7970288 3 18339641278020500883 999808 66 18041575736441395163 > <PUBCHEM_SHAPE_MULTIPOLES> 444.87 16.42 3.75 0.96 3.55 1.2 -0.17 10.67 0.75 -1.8 -0.53 -0.02 0.26 -2.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 939.893 > <PUBCHEM_SHAPE_VOLUME> 249.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000361 (Moupinamide)
