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Showing structure for CHEM006938: DELTA-OCTADECALACTONE
518573 -OEChem-10091916193D 54 54 0 1 0 0 0 0 0999 V2000 5.3786 0.7343 -0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 2.6811 -0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 -0.6653 0.3205 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0380 -1.2446 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -0.4490 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -0.9471 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.4317 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -0.1660 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -0.7264 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 0.0103 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8111 -0.7199 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 -0.5650 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 0.2222 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8018 0.6924 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0893 -0.3292 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3216 0.4366 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 1.4523 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6326 -0.0677 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8193 0.7770 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1202 0.3056 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 -0.7070 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 -1.2117 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -2.2956 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 0.6093 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 -0.4956 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -2.0077 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -0.8850 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5433 -2.4638 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 -1.4682 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 0.8912 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -0.2172 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 -1.7876 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -0.6762 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 1.0684 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -0.0260 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 -0.6981 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6903 -1.2587 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 -1.6171 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 -0.5364 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 1.2784 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 0.1754 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 1.2519 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.6750 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1884 -1.3848 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 -0.2959 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3770 0.3682 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1981 1.4991 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5649 -0.0324 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7883 -1.1160 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6552 1.8285 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9067 0.7253 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3310 -0.7347 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0766 0.3780 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9551 0.9218 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 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 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 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 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 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 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 518573 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 78 45 23 27 56 11 51 7 4 66 50 6 15 43 82 44 55 71 32 35 67 26 70 61 34 41 19 25 60 16 80 20 36 2 53 28 64 57 8 69 77 5 39 42 72 86 3 40 37 31 85 84 75 47 14 76 22 74 33 58 59 18 38 24 63 12 9 65 49 10 21 48 29 13 81 79 54 83 52 68 46 17 62 73 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 14 0.06 17 0.66 2 -0.57 3 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 20 hydrophobe 6 1 3 7 11 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0007E9AD00000001 > <PUBCHEM_MMFF94_ENERGY> 8.7367 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18060699489931590319 11315181 36 18272092700328192467 11638347 137 16153420632735156738 13533116 47 17168133500419985250 13617811 41 15698006240878613744 14123256 10 16702302343031314787 14251764 18 17704357658716205939 14251764 46 17561081398049460911 14428016 248 18131638877172139897 15461852 350 17561079242392668711 15510794 2 18259708904711651971 155225 1 18408604790672051980 15690457 1 8574711291400434673 15840311 113 18335423486944188676 16120349 18 18411980277740487396 20157964 124 18411983555797598846 20281389 69 18259983764942334508 20771845 171 17274834545316782012 20812841 46 18113335315077269496 21095086 128 10015862077364254573 21150785 3 17847062181747314011 21362267 2 18335407007366605981 21362267 313 18191863432287081115 21792934 111 17167863071608536429 22224240 67 17749108894158036131 232437 2 18272932718316176583 23521765 1 18342175553622432499 246663 6 13183020722719959203 249057 3 15482663598733623971 335352 9 17774999099469091215 33684 2 18202562861457003323 4325135 7 18202565076926749252 59521099 67 17561365085604840712 59521506 201 17485075630268481152 59682541 35 17603309254721529779 67123 10 18410855465457201375 8209 1 18273495659273351435 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 38.7 1.41 0.68 67.3 0.73 -0.01 9.66 3.35 -3.82 0.09 0.16 -0.02 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.174 > <PUBCHEM_SHAPE_VOLUME> 247.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006938: DELTA-OCTADECALACTONE
