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Showing structure for CHEM060446: N-hydroxy-N'-(4-butyl-2-methylphenyl)formamidine
2727594 -OEChem-01062319563D 33 33 0 0 0 0 0 0 0999 V2000 -5.4829 -0.3519 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 -0.1338 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 -0.8271 -1.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 0.2620 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 -0.2277 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 0.1622 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1094 -0.1558 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 1.2358 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 1.1427 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -1.0024 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -0.6792 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.0229 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -1.0953 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 2.3043 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 -0.6109 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 1.3008 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -0.3206 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 0.3759 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -1.2621 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 0.8808 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -0.7449 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 2.1400 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -1.8438 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 -0.0930 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -1.7258 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9052 -0.6169 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -2.0080 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 2.5876 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 3.1875 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 2.0574 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -0.9146 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -1.1334 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 -1.0360 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 15 2 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 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 13 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2727594 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 33 42 6 15 45 20 11 51 50 30 52 43 41 25 7 27 21 40 22 49 35 44 36 28 1 13 59 24 26 32 34 5 39 16 54 18 4 56 10 8 57 46 2 29 38 9 37 14 17 47 58 19 53 12 48 23 31 55 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.38 10 -0.15 12 0.18 13 -0.15 14 0.14 15 0.44 2 -0.63 22 0.15 23 0.15 27 0.15 3 -0.47 31 0.06 32 0.4 33 0.4 4 0.14 6 -0.14 8 -0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 11 hydrophobe 1 3 donor 3 2 3 15 cation 6 6 8 9 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00299EAA00000003 > <PUBCHEM_MMFF94_ENERGY> 30.6751 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 10807922786769936062 11206711 2 18187918452458123269 12251169 10 10663817481772394210 12670543 26 18261107435355033734 12954195 1 18199751340867402645 13288520 33 17489873730103577263 13551218 46 12175354565197791220 14178000 29 18059570351345106517 14350574 20 17846500335837812636 14911166 2 18187081779964734922 14993402 34 17603304860447830732 15048467 5 15863786201424917415 15501527 24 17967813864176630558 16945 1 18187358843973168185 187816 3 18113900467826433939 19784866 140 18335979792134796659 19784866 240 16988573398505756734 200 152 17346600768393533746 20300324 65 18409732837703612564 20645476 183 16660365926066285498 20645477 56 12540698115204529640 20871999 31 18334298639193543796 21267235 1 18411421748257765131 21501502 16 17972306331069259674 21637258 2 16702012071882486982 22224240 67 9295289443909365845 22713019 99 18342175587481108426 22926399 37 16588027913639669740 23379529 103 17765711712969440207 23402539 116 18408604734367705988 23402655 69 17969203595925180821 23503953 91 10015572909800475342 23557571 272 18201443536622981500 23559900 14 18261959665127147552 25147074 1 17970620784197212544 26918003 58 15410896266505756847 2838139 119 14707198950794872598 2916195 48 12107783016933901119 3286 77 17203608211670200872 33382 64 17131838663793213774 3759504 43 16443067235186751299 465052 167 14979672260205009535 57096353 35 18113614565091849402 69474 34 9943518601054423978 > <PUBCHEM_SHAPE_MULTIPOLES> 292.86 10.54 1.44 1.17 4.9 0.81 -0.17 -3.19 -6.15 -0.84 0 0.54 -0.29 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 589.049 > <PUBCHEM_SHAPE_VOLUME> 171.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060446: N-hydroxy-N'-(4-butyl-2-methylphenyl)formamidine
