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Showing structure for CHEM012472: 1-Chlorohexadecane
20993 -OEChem-10091910223D 50 49 0 0 0 0 0 0 0999 V2000 -10.3793 0.4912 0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.4152 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -0.4479 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -0.4032 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 0.3687 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 0.4059 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -0.4402 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -0.4600 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 0.4238 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 0.4020 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 -0.4404 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 -0.4638 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 0.3693 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6680 0.3484 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9834 -0.4495 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9177 -0.5229 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2420 0.4034 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 1.0479 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 1.0903 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -1.0865 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 -1.1177 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.0570 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -1.0657 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 1.0003 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 1.0530 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 1.0937 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 1.0263 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -1.1492 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -1.0376 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 -1.0590 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 -1.1602 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 1.0077 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 1.1373 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1275 1.0143 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 1.0901 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -1.1653 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3978 -1.0197 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 -1.1608 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3516 -1.0739 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 0.9953 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7298 1.0588 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6763 0.9685 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6789 1.0360 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9707 -1.1092 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0229 -1.0962 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9448 -1.2026 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9632 -1.1153 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3058 1.0475 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1322 -0.2329 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2533 1.0391 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20993 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 45 63 2 18 15 52 28 35 30 17 11 44 23 51 43 9 50 32 54 26 56 42 61 34 29 62 49 3 21 4 7 24 33 36 47 40 25 16 48 5 27 57 60 31 38 12 41 13 55 8 37 39 6 10 46 20 19 22 58 59 14 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 2 1 -0.29 16 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000520100000001 > <PUBCHEM_MMFF94_ENERGY> -2.3861 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18410855460133456046 14251764 46 18410573985156738883 14251920 1 18410856555344835274 15510794 2 18412549807563123039 232437 2 18412262839328073743 23521765 1 18341894095129031370 23581129 1 18409449184756236293 33684 2 18410855460128161794 67123 10 18410573993741385733 8209 1 18410573989446424930 > <PUBCHEM_SHAPE_MULTIPOLES> 351.72 40.45 0.8 0.62 0.53 0.01 0 -2.22 -1.42 0.11 0 0.02 0 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 617.552 > <PUBCHEM_SHAPE_VOLUME> 229.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012472: 1-Chlorohexadecane
