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Showing structure for CHEM004517: Leptophos
30709 -OEChem-09042104043D 30 31 0 1 0 0 0 0 0999 V2000 5.0929 1.4523 -0.0035 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -2.9106 1.5819 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 2.4595 -1.5970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 -1.5639 -2.6542 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 -1.2451 -0.7180 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.1001 -1.6561 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 -2.2912 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 0.3253 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -0.9586 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 0.6036 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 1.2444 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 1.8318 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.4726 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -1.4265 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 0.2438 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 2.7662 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.9785 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -0.6919 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 0.5108 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -2.1448 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -0.1203 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 1.0285 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 2.0585 2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 3.1997 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 0.6269 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 3.7218 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -1.0610 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 -1.8652 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 -1.3863 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3641 -3.0995 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 30709 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 10 25 12 27 41 36 21 22 30 20 26 28 35 23 39 32 5 2 16 34 33 18 9 17 40 24 6 19 13 31 8 37 7 38 4 29 1 14 11 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 0.11 2 -0.18 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.18 4 -0.68 5 1.36 6 -0.35 7 -0.55 8 -0.14 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 hydrophobe 6 8 10 11 12 13 16 rings 6 9 14 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000077F500000003 > <PUBCHEM_MMFF94_ENERGY> 45.5168 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18042688313116812640 11640471 11 18342174410696973184 11725454 13 16445581634355374069 12403259 327 16810140103064402713 12788726 201 18200579385193071271 13140716 1 18263355889795682674 13583140 156 17605287189845083185 13965767 371 18051143496883355960 14178342 30 18334845117978845330 14251751 93 18271816739218999814 14787075 74 17978790443264784126 15490181 8 17770790009374437047 16752209 62 18059844065574460751 16945 1 17978233751089308043 17492 89 18408602530960663547 18981168 100 17772778007727417759 192875 21 18044653333189557308 200 152 18189889992918652799 20510252 161 18343303707785777411 20715895 44 17473255480067276281 21330990 113 14082917564529217461 21524375 3 17842265966019146563 22907989 373 18131062732361656157 23184049 59 17975412412831638178 23402539 116 17986108732614342894 23419403 2 15603605457640032035 23557571 272 17917435388232461892 23558518 356 18335150798980247130 23559900 14 17773029757747610810 23598288 3 18201709648533420535 23598291 2 18338232653016472038 469060 322 18190753109646482897 474 4 18186805785788559888 6992083 37 18119242861697830554 7097593 13 18189616042608457354 7832392 63 18336544907041599630 > <PUBCHEM_SHAPE_MULTIPOLES> 417.23 7.41 3.46 1.79 5.09 0.02 -0.55 2.17 0.38 -1.56 0.6 -0.58 -0.18 -2.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 822.544 > <PUBCHEM_SHAPE_VOLUME> 257 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004517: Leptophos
