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Showing structure for CHEM029374: Avocadyne
3015189 -OEChem-09042106563D 52 51 0 1 0 0 0 0 0999 V2000 5.1083 1.5730 0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9435 1.2077 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0399 -1.4144 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -0.4812 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 0.3296 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 0.3047 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 -0.4113 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -0.4686 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.3973 -0.3909 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6260 0.2766 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.5159 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3325 -0.4361 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 0.2609 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 0.3149 -0.3993 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4229 -0.6069 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7106 0.1761 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8261 -0.6222 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9475 -0.6806 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1814 0.0866 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1920 0.7099 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 -0.7408 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 -1.4218 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 1.2701 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 0.5985 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 1.2409 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 0.5820 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.7147 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -1.3323 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -1.3993 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -0.7650 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 0.7091 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 0.6024 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 1.1904 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -0.8177 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 -1.4387 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -1.3527 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -0.7239 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 0.6068 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2259 1.1524 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5204 0.9147 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4204 -0.9716 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3877 -1.4869 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7331 1.0695 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7220 0.5299 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6555 -1.2879 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7380 -0.0421 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 1.2994 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9269 -1.0487 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9405 -1.5596 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2118 1.8435 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 -1.9876 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0882 1.2629 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 47 1 0 0 0 0 2 14 1 0 0 0 0 2 50 1 0 0 0 0 3 17 1 0 0 0 0 3 51 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 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 3 0 0 0 0 20 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3015189 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 87 20 52 14 57 68 16 17 102 60 18 4 93 41 9 11 54 6 88 70 39 99 26 86 56 96 46 104 40 31 103 5 84 83 77 30 74 43 101 78 27 97 76 15 51 72 79 91 44 29 92 53 47 49 35 10 90 42 85 7 67 12 94 28 45 48 66 71 98 59 80 64 105 73 69 81 34 2 61 63 32 24 19 55 82 100 22 21 3 23 95 75 25 89 8 50 65 36 33 13 37 58 62 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 14 0.28 17 0.28 18 0.2 19 -0.2 2 -0.68 20 -0.18 3 -0.68 47 0.4 50 0.4 51 0.4 52 0.18 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 3 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 002E021500000001 > <PUBCHEM_MMFF94_ENERGY> 14.211 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.532 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17988929990538472707 14123256 10 14979960267900849591 14202775 3 18411706486703791511 14251764 18 13334732427815318902 14251764 46 18410856560504978879 14251920 1 18334576837985602022 15061470 23 18334856121553636981 15510794 2 18334581248379575107 155225 1 18202281446831770952 21362267 313 18114737115050834681 21792934 111 17775279478670388600 232437 2 18333450941461389387 23521765 1 18341896298869286399 23581129 1 18409449184756307847 33684 2 18272652342217798591 67123 10 18273496780317636599 8209 1 18409730669035018583 > <PUBCHEM_SHAPE_MULTIPOLES> 393.98 42.64 1 0.69 39.44 0.07 0.01 0.12 0.55 -1.21 -0.11 -0.43 0.01 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 724.287 > <PUBCHEM_SHAPE_VOLUME> 247.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029374: Avocadyne
