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Showing structure for CHEM017345: S-Metolachlor
11140605 -OEChem-10091912283D 41 41 0 1 0 0 0 0 0999 V2000 4.0459 1.7690 0.5408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 1.1277 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 2.8537 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 0.8889 0.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 1.5213 0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1802 -0.5698 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 -1.2459 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 0.4749 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 -1.1631 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 2.3830 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -0.5732 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 1.6247 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -2.6386 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -2.5557 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 -0.4005 2.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 -3.2934 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -1.1589 -3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 0.7624 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 0.1933 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 2.1884 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 -0.1968 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -0.1174 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 2.9598 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 1.7813 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 3.1112 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -0.6535 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 0.4893 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 -3.2453 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -3.0826 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 0.2430 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 0.2141 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 -1.0714 3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -4.3781 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -1.1910 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.5391 -3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 -2.1683 -3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 0.1241 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 0.1650 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.4774 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 0.7474 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 -0.3849 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 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 19 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> 11140605 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 44 4 6 17 40 30 20 52 16 53 46 25 45 36 14 22 26 3 37 12 42 21 7 39 48 19 28 23 47 34 24 27 33 32 11 31 35 8 51 38 10 15 43 41 9 50 5 29 49 2 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.29 11 0.14 12 0.57 13 -0.15 14 -0.15 15 0.14 16 -0.15 18 0.35 19 0.28 2 -0.56 28 0.15 29 0.15 3 -0.57 33 0.15 4 -0.48 5 0.3 6 0.12 7 -0.14 8 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 6 6 7 9 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00A9FDFD00000001 > <PUBCHEM_MMFF94_ENERGY> 83.1273 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18410572915768067032 12423570 1 11664815242489914946 12592029 89 18343299228451288498 12716301 132 17753928139073180362 14787075 74 18046358439617347494 14817 1 12244044174245631871 14863182 85 17894640236193888147 15852999 172 17987534756419650068 15881359 60 17556035901828713406 16945 1 17982162628268338018 17980427 23 16225758606290944781 20600515 1 15816317037300816126 20602899 9 16485864690532456460 20905425 154 18051686647021490924 21452121 71 17832713365631208943 21524375 3 18337946891414597153 229495 10 16590796462332758040 23419403 2 17626151646557539310 23728640 28 18265599039898161850 2748010 2 18120122660168457963 298252 57 17917140714668419084 68419 9 17547794941993099656 7364860 26 18265607676671341625 81228 2 17544166729599436857 81539 233 18335411340417927045 9999458 23 17603860147837165857 > <PUBCHEM_SHAPE_MULTIPOLES> 376.16 4.38 3.42 2.29 2.7 1.28 -0.84 -3.83 0.25 -0.82 0.11 -0.86 1.31 0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 755.671 > <PUBCHEM_SHAPE_VOLUME> 224.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017345: S-Metolachlor
