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Showing structure for CHEM008046: Nitrothal-isopropyl
43704 -OEChem-10091909213D 38 38 0 0 0 0 0 0 0999 V2000 -1.4125 2.3460 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -2.3467 0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 3.5209 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -3.5205 -0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 1.0980 -0.0115 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6411 -1.0971 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 0.0004 -0.0005 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4684 3.2036 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 -3.2041 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.2080 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 -1.2079 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 0.0000 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 1.2081 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 -1.2079 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 0.0002 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 2.4673 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -2.4676 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7241 2.9553 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 2.9481 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7099 -2.9493 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 -2.9548 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 4.2458 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 -4.2464 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 -0.0001 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 2.1603 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 -2.1599 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 3.5239 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 3.2471 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.8921 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 1.9055 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 3.1183 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 3.6008 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -3.6019 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -3.1203 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 -1.9067 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -3.5232 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -3.2461 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9068 -1.8915 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 43704 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 53 39 5 30 47 25 34 54 46 2 43 19 27 17 4 14 21 48 44 18 12 51 7 45 32 56 55 50 23 38 10 35 31 11 29 20 26 49 16 52 36 15 13 22 8 6 28 24 9 40 33 42 3 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 10 0.09 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.13 16 0.63 17 0.63 2 -0.43 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.57 5 -0.52 6 -0.52 7 0.91 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 3 8 18 19 hydrophobe 3 9 20 21 hydrophobe 6 10 11 12 13 14 15 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> 0000AAB800000001 > <PUBCHEM_MMFF94_ENERGY> 63.2572 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.679 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18194120952470216018 104564 63 18410009961482962910 10688039 33 18042974357738506299 108634 29 18411982429735361631 11578080 2 17201899621781470906 116883 192 18339644567632724774 12293681 25 17702121166097769230 12403259 226 17685767322093695743 12553582 1 18122626325850233342 12788726 201 18189892192458516114 13032168 30 18129087945191187793 13052359 8 18335978662478997136 13134695 92 17905886233837257271 13140716 1 18267030642518177699 138480 1 16536793639270027885 14790565 3 16678945744204624405 14866123 147 18192425273812619818 14931854 50 18194374777032350189 15042514 8 18337110073319634034 17138139 8 17839982392375386973 18335252 114 18124017191375912927 19427546 62 18192713341205413901 19591789 44 18195248806254206358 20028762 73 17694483872226402727 20645477 70 17470160363276886885 21041028 32 18192999437603215127 21524375 3 17899984824787869240 21641784 216 17897739875289201788 21665062 11 17760945329988314099 2255824 54 17403454070439081621 23419403 2 17416953101137325968 23530152 11 18122063100522545748 23558518 356 18260270767800359530 25147074 1 17967813847951315954 2748010 2 17904508223686966691 3091708 16 9274868209639959840 352729 6 18340206263714028292 58779409 8 18264780861096554566 6025842 7 17617087019822903141 6438718 38 18059851757997927559 68521 5 18265338476827168462 7164475 11 18336270145383596540 7364860 26 17330554246405194116 7832392 63 17403464464286662391 81228 2 18261948665235737832 > <PUBCHEM_SHAPE_MULTIPOLES> 391.97 6.62 5.87 0.92 5.16 0 0 0 0 -7.51 0 -0.94 0 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 809.676 > <PUBCHEM_SHAPE_VOLUME> 226.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008046: Nitrothal-isopropyl
