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Showing structure for CHEM008196: Propisochlor
167454 -OEChem-10091916383D 41 41 0 0 0 0 0 0 0999 V2000 0.4617 -4.2443 0.3979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 0.3991 0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -2.2888 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -0.3137 -0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 0.2925 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 0.4356 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 0.6924 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 0.5959 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -0.0048 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 1.0202 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 1.2614 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 1.2770 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -1.7141 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 1.4409 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 0.5310 2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.0980 -3.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 0.9827 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5859 1.0530 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -2.5139 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 0.2973 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 1.6374 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 -0.3140 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -0.8959 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 1.1567 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 2.3031 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 1.6118 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 1.8969 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 1.2316 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -0.4910 2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 0.7344 3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 1.4294 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 0.7392 -4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 1.9738 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9632 1.4473 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 1.3984 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 -0.0927 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 1.7201 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 1.2385 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 0.0174 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -2.2044 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 -2.4130 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 167454 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 45 20 18 48 52 26 36 24 53 32 38 43 22 25 54 16 49 37 30 39 9 33 27 15 34 46 47 40 28 42 8 50 2 3 12 19 21 5 10 23 13 35 41 11 4 51 14 17 7 29 6 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.29 10 -0.15 11 0.28 12 -0.15 13 0.57 14 -0.15 15 0.14 19 0.35 2 -0.56 24 0.15 26 0.15 27 0.15 3 -0.57 4 -0.48 5 0.12 6 -0.14 7 -0.14 8 0.58 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 3 11 17 18 hydrophobe 6 5 6 7 10 12 14 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> 00028E1E00000001 > <PUBCHEM_MMFF94_ENERGY> 71.1652 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17202507587988968552 11582403 64 16770092779849833424 12532896 13 18342174517912886931 12716301 132 18198050581009729258 13132413 78 17480854230299864568 13134695 92 17764011485713441167 13294875 104 18058717023000530730 13464514 151 17703795803383605784 13965767 371 17968639545711695093 14004458 79 17688323690532501262 14181834 199 18194397788692174303 14817 1 15435906647381799838 15852999 172 18271817855847290694 16945 1 18194105327341951594 17357990 137 17677057952702183220 18186145 218 18202287978780481301 20600515 1 17039180843219502691 21524375 3 17702077322607413281 22112679 90 17533209997676165740 23419403 2 17556059966567578175 23493267 7 18056755649466283736 23526113 38 17632587049517780256 23559900 14 17678747722418638679 23598291 2 17096651096369617150 238 59 16414341454550148345 25 1 17703791426743456857 2748010 2 16628561547468986576 276578 36 18411136913761950497 298252 57 17534377606073645564 427121 178 18341619208969743561 458136 41 18338804424890481907 633830 44 18060703879493921681 6442390 28 18340778151447433363 68419 9 17462854499130143686 6992083 37 17678155287092821630 77492 1 17387114563336088024 81228 2 17908699880109056691 9999458 23 18339637854625104196 > <PUBCHEM_SHAPE_MULTIPOLES> 376.16 5.92 3 2.34 7.16 5.6 -0.77 -4.67 0.54 -0.63 0.27 -1.16 -1.32 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 750.556 > <PUBCHEM_SHAPE_VOLUME> 225.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008196: Propisochlor
