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Showing structure for FDB005343 (gamma-Atlantone)
91698329 -OEChem-10012102403D 38 38 0 0 0 0 0 0 0999 V2000 1.6184 -0.9875 1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 -0.9402 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -1.0031 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 0.2949 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 0.2371 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 1.5439 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -1.8426 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 1.4992 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 -1.7208 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 2.8334 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -3.0084 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -0.9488 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 -0.1905 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 0.9464 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 1.6877 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 1.5995 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -1.1391 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -1.8439 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 0.2864 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 0.3243 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 0.0103 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 0.4773 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 2.4165 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -1.2701 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -2.7170 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 2.9941 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 3.6956 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 2.8104 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -3.6105 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -3.6790 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -2.6692 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -0.6168 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 2.7620 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 1.3920 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 1.5350 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 2.5995 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 1.0270 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 1.6932 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91698329 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 23 65 124 137 77 131 106 92 42 130 47 134 51 56 69 118 24 121 18 112 141 95 133 127 55 138 139 9 20 84 13 108 117 40 2 91 38 3 66 54 64 102 140 111 132 99 120 87 21 58 145 143 60 115 113 49 6 73 52 103 128 119 85 76 126 12 14 129 86 34 136 16 98 7 93 57 78 41 48 59 147 10 146 8 72 142 125 46 110 105 104 17 97 29 71 107 26 74 33 53 144 63 44 36 25 135 80 4 27 114 90 70 116 43 22 109 101 122 11 75 68 82 123 50 15 35 100 94 88 62 67 79 37 30 5 83 89 61 28 32 96 81 19 31 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.14 11 0.14 12 0.49 13 -0.14 14 -0.28 15 0.14 16 0.14 2 -0.28 23 0.15 3 0.14 32 0.15 4 0.14 5 0.28 6 -0.28 7 -0.28 8 -0.29 9 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 11 hydrophobe 3 14 15 16 hydrophobe 6 2 3 4 5 6 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 13 > <PUBCHEM_CONFORMER_ID> 0577349900000001 > <PUBCHEM_MMFF94_ENERGY> 21.363 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18340196470814463013 10681291 71 18341062830111069856 11615756 256 18342179912323290880 11715629 250 17988634259462766152 12173636 292 18341326764414508871 12633257 1 17826229584485503841 128993 33 18341886385758018568 13618510 140 18341610361052692793 13764800 53 18335983185132586818 13897977 13 18408890633255761397 14123255 52 18412265004123615604 14251764 75 18269851821388382649 14386348 128 18409726236112161740 15342168 16 18267587905882788077 15775835 57 18408605855275029292 1741750 31 18411976983901296730 17834072 14 8358257003981269188 18186145 218 17418095459812331912 18219364 16 18117549631081805109 18981168 100 18129925854217549480 20304884 271 18271520914276589341 20510252 161 18411703218354102051 20671657 1 18051412872852479399 21041028 32 16897081639561959559 21524375 3 18339913840407244630 21731228 192 18261670376750350722 21864079 5 18343294873180617208 22182937 141 18342182205904366496 23419403 2 16910090245224555207 23557571 272 18122071067888002750 25 1 18200877271001942566 2637199 183 18270130019509741444 27216 239 18335143123957675969 31174 14 17541103065498081885 474 4 18124027936745192117 57003041 12 18335710390738306147 7808743 9 18337117872927872740 81228 2 18115871986643873847 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 7 3.03 1.18 4.91 0.21 -0.02 -5.62 -0.43 -1.47 -0.57 0.14 -0.11 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 644.102 > <PUBCHEM_SHAPE_VOLUME> 191.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005343 (gamma-Atlantone)
