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Showing structure for FDB014444 (Isoacolamone)
572270 -OEChem-09042107053D 40 41 0 1 0 0 0 0 0999 V2000 0.6837 -1.6953 0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 1.2074 -0.3204 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7663 -0.2636 -0.6873 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0979 2.1428 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 0.2455 -0.3049 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6108 1.2532 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 1.6563 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 -0.6731 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -1.2523 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 1.7341 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7962 0.3212 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -0.2346 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -0.9729 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -2.5478 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -1.6475 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 0.7267 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 -0.3292 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 3.1495 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 2.2494 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 0.2394 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 2.2771 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 0.9639 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 2.3721 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 1.6955 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 2.7638 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 1.7322 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 1.1334 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 0.8338 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 0.1107 2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.2705 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 -1.6991 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -3.1025 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0476 -2.3532 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -3.1972 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 -1.7520 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -1.8833 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 -2.4293 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 0.9249 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 0.3080 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 1.6800 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 572270 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.57 11 0.14 13 -0.29 14 0.14 3 0.2 31 0.15 5 0.06 8 0.45 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 12 15 16 hydrophobe 6 2 3 4 5 7 8 rings 6 2 3 6 9 11 13 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> 8 > <PUBCHEM_CONFORMER_ID> 0008BB6E00000001 > <PUBCHEM_MMFF94_ENERGY> 33.1043 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.345 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18412259545573240144 11578080 2 17984961938187795521 12138202 97 17460021903869108157 12251169 10 18272098235264358329 12382932 28 18341618061992091896 12423570 1 9059527568939440657 12696612 119 18339371850020555340 12932764 1 18408888412889349710 13024252 1 16371008486197901505 13140716 1 17760366991293437954 13172582 1 18341339911214449700 13296908 3 18261393300278794672 14614273 12 18260541199799019375 14617773 55 17914342530779934377 14817 1 16809297907301151721 15001771 113 18125438859007623983 15309172 13 18198629834774842251 15775835 57 18411426102536906464 16945 1 18129959956342385853 17844478 74 18041289802349646696 18186145 218 18342743979679995358 19868273 325 18259982673699017956 200 152 18059563716052923645 20525323 117 18272649056219761558 20871998 184 18410858715834743669 21501502 16 18197220454278926068 22112679 90 17700424860089785023 22445834 79 18341057418325215315 2334 1 18408881845800003598 23388829 49 18196650924203226036 23419403 2 15826264323623899695 23463225 33 18408891741283327780 23559900 14 18340759335865258498 2748010 2 18121788222594502925 427121 178 16195980490279499403 63268167 104 18193556898662129185 6992083 37 18343030990268391315 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 5.4 2.42 1.12 4.84 0.4 -0.08 0.81 -0.8 -0.71 0.6 -0.9 -0.13 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 665.839 > <PUBCHEM_SHAPE_VOLUME> 184.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014444 (Isoacolamone)
