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Showing structure for CHEM008082: Ditalimfos
21207 -OEChem-10091909223D 33 34 0 0 0 0 0 0 0999 V2000 -2.2208 0.0129 -2.7399 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -0.0981 -0.8598 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 1.0175 0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 -1.4508 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 2.2758 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -2.2090 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 0.0075 -0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 0.8144 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -0.5311 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 1.1654 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 -1.0552 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 1.5958 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 -1.1666 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 1.2083 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -1.5567 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 0.9732 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -0.3946 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 2.2941 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -2.9029 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 2.6470 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -2.2177 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 1.5165 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 0.2729 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -1.4620 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6492 -0.7655 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 1.5497 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -0.8529 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 2.4711 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 2.0165 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 3.2303 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -3.0193 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6628 -3.0156 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -3.7141 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21207 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 10 0.54 11 0.54 12 -0.15 13 -0.15 14 0.28 15 0.28 16 -0.15 17 -0.15 2 1.48 20 0.15 21 0.15 26 0.15 27 0.15 3 -0.55 4 -0.55 5 -0.57 6 -0.57 7 -0.38 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 1 6 acceptor 5 7 8 9 10 11 rings 6 8 9 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000052D700000001 > <PUBCHEM_MMFF94_ENERGY> 29.3391 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.39 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 16608856735219129994 11471102 22 18268154325963666450 12500047 106 17241866762330283006 12633257 1 18187355485567251106 13140716 1 18410573985557743752 13296908 3 18336543910714805402 14115302 16 18042423351677555358 14178342 30 18260268576718387218 14790565 3 18341337807435771168 15295992 7 18202842171063374144 16945 1 17822558435456308468 18186145 218 18186512194819532830 200 152 18058433469671138095 21501502 16 17896333586604754765 23419403 2 17611169847800083119 23493267 7 17896019014979300104 23559900 14 18334010563390136858 2748010 2 18412260670780799382 298252 57 17417522494169373205 4340502 62 18262808359207117385 5104073 3 18336537305398048400 633830 44 18343862217291400860 8809292 202 18335141955731755162 9709674 26 18341336621370000671 > <PUBCHEM_SHAPE_MULTIPOLES> 370.25 7.73 2.57 1.58 2.79 0.77 0.89 -2.21 -2.29 -2.12 -1.28 -1.91 0.44 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.548 > <PUBCHEM_SHAPE_VOLUME> 219.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008082: Ditalimfos
