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Showing structure for CHEM017442: Pinoxaden
210326 -OEChem-10091912343D 61 63 0 1 0 0 0 0 0999 V2000 -0.5239 1.3831 0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 -1.5183 -0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -3.2597 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 1.7077 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.5667 0.6115 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7919 -1.9305 0.4698 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -0.8608 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 0.0319 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -0.0007 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -0.6463 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -2.8614 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -2.1857 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -0.2191 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -2.5730 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -0.6543 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -0.4279 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 3.6336 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 -0.8817 2.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -0.4105 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -0.4494 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 -0.2229 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -0.2338 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.1423 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 3.8812 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 4.0522 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 4.4584 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.4207 3.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -1.7940 -3.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9082 -0.0146 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 1.0720 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 -0.4508 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -2.8220 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -3.8659 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 0.4890 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -0.0482 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 -2.3552 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -3.4607 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -1.5780 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -1.3812 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 0.0117 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 0.2675 -3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 -0.4528 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 -0.0551 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 3.5328 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 3.3476 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 4.9469 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 3.8358 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 3.5174 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 5.1253 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 5.5295 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 4.3091 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 4.1730 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 1.1009 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 0.2143 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 0.9475 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -2.2046 -3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 -1.7330 -3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -2.5049 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 1.0532 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 -0.5474 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 -0.3861 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 28 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 29 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 210326 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 4 2 7 8 5 6 3 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.23 10 0.03 11 0.3 12 0.62 13 0.28 14 0.28 15 -0.14 16 -0.14 17 0.06 18 0.14 19 0.14 2 -0.56 20 -0.15 21 -0.15 22 -0.14 23 0.66 29 0.14 3 -0.57 4 -0.57 42 0.15 43 0.15 5 -0.49 6 -0.34 7 -0.01 8 0.18 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 27 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 4 17 24 25 26 hydrophobe 5 5 6 7 8 12 rings 6 10 15 16 20 21 22 rings 7 2 5 6 9 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 0003359600000001 > <PUBCHEM_MMFF94_ENERGY> 87.2694 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17189017464472920560 11421498 54 18040433282791681418 11578080 2 17628662763812030592 11582403 64 16762758857004317040 11640471 11 17460044976438742284 12107698 1 18335984246886431220 12156800 1 16084418628281380876 12160290 23 17974879201511797265 12236239 1 17748825245885701410 12422481 6 17839153540838642200 12553582 1 18408037421096725147 12741549 16 17561084709216007232 12788726 201 18187639172372867923 13009979 54 17751617898035365498 13140716 1 18337123370416907497 133893 2 17761235584030970297 13583140 156 17986364769291115346 13965767 371 17028539340411021740 14068700 675 18114739434417466484 14787075 74 17969790868183824060 14955137 171 18192179137873741411 15439362 3 17903918108720149645 17980427 23 17625795521291930819 20600515 1 18197797667518063683 20715895 44 17172625984408379509 21285901 2 18130518448061907599 21304303 282 17830705717760392133 22907989 373 18190444000655003885 23402539 116 18341614836577407646 23419403 2 17774428499087185249 23557571 272 18342743987589513116 23558518 356 17828196602203305475 23559900 14 18054785354499082971 238 59 16556190343509052036 350125 39 17761505694313218971 35225 105 18048285909122651076 469060 322 18191610587214719265 6442390 28 17766299586559466793 81228 2 18197521570156658945 > <PUBCHEM_SHAPE_MULTIPOLES> 563.37 7.61 4.65 2.25 3.77 5.92 0.25 -3.41 -0.71 -5.22 -0.71 1.9 -0.33 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 1188.153 > <PUBCHEM_SHAPE_VOLUME> 318.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017442: Pinoxaden
