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Showing structure for T3D0616: Methiochlor
29738 -OEChem-10171907323D 36 37 0 0 0 0 0 0 0999 V2000 -0.0856 -2.5507 -1.9661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -3.7009 0.4536 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -3.4128 0.1734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 1.6701 -0.1816 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 2.5279 -0.0651 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 -1.1842 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 -0.4827 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -0.2348 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -2.5977 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.3019 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 0.4776 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -0.0067 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -0.1653 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 0.3550 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 1.3314 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 0.6503 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 0.6884 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 0.8312 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 1.4368 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 3.2974 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 1.3715 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -1.4672 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -0.6649 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 0.4025 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -0.0758 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 -0.6874 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 0.4868 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 1.9071 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 1.0172 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 0.7656 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 3.2136 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 3.7463 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 3.9525 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0311 1.9100 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 0.9399 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1722 0.5699 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 29738 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.29 20 0.23 21 0.23 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 4 -0.33 5 -0.33 6 0.29 7 -0.14 8 -0.14 9 0.87 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 20 hydrophobe 1 21 hydrophobe 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0000742A00000001 > <PUBCHEM_MMFF94_ENERGY> 69.2068 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18340220668723389001 10498660 4 18343861113269183753 105312 117 18410014372704292748 12107183 9 18261379050073439152 12293681 160 17989488502377355976 12293681 25 12534185768100139261 12500047 106 18269838786778543978 12549972 3 17389407934454775873 12633257 1 15574719126752193541 12730499 353 18339089198797565499 12769317 202 18342730780792580801 12788726 201 17978493557967118539 12892183 10 14852152988843554193 13103583 49 11025793142323897413 13134695 92 17905035954814186959 13544653 18 8286206019934933018 13681431 1 17767128596540723735 14142880 1 18192141805664388175 14341114 328 16153718642809001036 15163728 17 18410297969416323133 167882 2 18338517435250064242 17980427 23 17167867512683679199 17980427 26 17897147053727712947 1813 80 17340129948822162438 18186145 218 18059864973179630960 18785283 64 18190174594462652450 200 152 12247692581844987560 20600515 1 16371020585316109493 21033648 29 18339355366126633880 21304303 282 17483067826179362094 21524375 3 18344144808326929987 21756936 100 18261387914332075568 2255824 54 18125999361136180815 22907989 373 17768249368213890988 23557571 272 18054236693912112380 23559900 14 17974566897586604443 238 59 18201444614807439695 25 1 17917161553934018570 283562 15 17905318877448317738 2838139 119 18408880754557219876 3729539 64 18122368812796975542 3759504 43 18338236084658314370 474 4 18339637833292673265 495365 180 18265327301459446811 53917941 68 18129934710756676568 5486654 36 10087638247770180477 559249 180 18270402810838020062 59755656 520 18409163354698862831 633830 44 17701844131927091033 77188 2 17327735098402289587 7808743 9 18263362654169005832 7970288 3 9439409037942198509 81228 2 17693371556921328474 84936 182 18199182893561213913 > <PUBCHEM_SHAPE_MULTIPOLES> 445.48 9.96 3.99 1.43 1.99 3.02 0.06 -13.15 1.34 -0.48 0.61 -0.18 0.23 0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 878.305 > <PUBCHEM_SHAPE_VOLUME> 261.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0616: Methiochlor
