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Showing structure for CHEM004326: Triamiphos
13943 -OEChem-10091907363D 39 40 0 0 0 0 0 0 0999 V2000 2.4971 0.0233 0.0505 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 1.2732 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -0.9388 1.4124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 -0.9290 -1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 0.6599 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -0.2508 -0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 1.8873 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 2.9716 0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 1.9208 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -0.3097 2.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 -2.2703 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 -1.5578 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -0.3424 -2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 0.5469 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 0.0428 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -1.3329 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 0.9282 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 -1.8229 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 0.4381 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 -0.9375 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.6272 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 -0.9486 3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 -0.0820 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -2.8787 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -2.8150 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -2.2204 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -2.0873 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -0.8102 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -2.2997 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -1.0809 -3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 0.5122 -2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 0.0030 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 3.9259 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 2.8728 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 -2.0527 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 2.0052 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 -2.8939 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 1.1271 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 -1.3190 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13943 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 7 5 13 3 11 8 4 9 2 12 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 1.35 10 0.27 11 0.27 12 0.27 13 0.27 14 0.46 15 0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.7 20 -0.15 3 -0.81 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 5 0.45 6 -0.71 7 -0.57 8 -0.88 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 8 donor 4 5 7 8 9 cation 5 5 6 7 9 14 rings 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000367700000001 > <PUBCHEM_MMFF94_ENERGY> 34.6696 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 11543360 7 15864077606692985803 11578080 2 17460005467034944372 12553582 1 18335419037289257419 12596599 1 18272663350055812155 12616999 72 17095528395907558578 12707595 3 18411136935379166183 13296908 3 18273498970350102543 13533116 47 16200160876554079279 13675066 3 17561361782120185673 14252887 29 18201722876884589688 14289901 80 16128362792713189611 14863182 85 18187356598275640866 15342816 4 18334290989640336447 15375462 189 18186796976725915361 16752209 62 18264488378182116689 18186145 218 18259701220655878333 19078846 21 18336260159315861169 20281475 54 18260823766114082969 20369508 70 18334284397018459281 20600515 1 18341315730617262504 20645477 70 18268428104575046199 221490 88 18267314311959666127 2255824 54 18041560372404574661 23557571 272 18200302209399275312 23559900 14 18130791144188560477 239999 70 18339364166392465716 3004659 81 17676760973020498163 314173 41 18408889563756001197 5104073 3 18338796836342627577 5902787 121 18409440410449384545 6823239 73 18272093811501102578 7364860 26 18129382776941208544 9709674 26 18268433619323993407 9841814 1 18335695061594105001 > <PUBCHEM_SHAPE_MULTIPOLES> 379.68 8.92 2.27 1.74 8.69 0.74 -0.13 -3.51 1.36 -0.61 -0.26 -3.03 -0.75 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.737 > <PUBCHEM_SHAPE_VOLUME> 223.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004326: Triamiphos
