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Showing structure for FDB013451 (Castaneiolide)
366241 -OEChem-03242323573D 58 60 0 1 0 0 0 0 0999 V2000 2.5116 -1.8192 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 0.8296 -1.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -2.7441 -2.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 3.6772 0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 -1.2128 -2.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -3.7026 -1.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 2.5864 0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 4.2187 0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.7158 -0.3352 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9335 0.7196 -1.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9497 0.5256 -1.2712 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5831 -1.1140 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 -0.5501 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 1.7857 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -0.6882 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -1.4178 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 1.7596 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 0.9812 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 2.2610 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 -1.8585 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 0.0354 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -1.5333 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -2.7540 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 2.6804 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 3.4924 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 -1.6970 2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 0.2791 2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 -0.6418 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 -3.0032 3.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 -0.3795 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.8359 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 0.2697 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -2.0264 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 -0.3406 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -0.2485 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 0.2273 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 1.4286 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 2.6582 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 2.0125 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 0.8969 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.1889 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -2.6606 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 0.1777 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 -1.0102 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -1.8983 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -0.9302 3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -1.3583 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 1.3248 2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 0.1149 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 0.0175 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 -0.4932 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -1.6889 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -3.7828 2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -3.3563 3.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -2.8646 4.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -0.5486 4.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1274 -1.0496 4.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6602 0.6513 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 45 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 366241 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 17 42 61 30 53 81 63 44 84 89 46 37 28 23 5 78 80 73 70 54 43 75 76 55 35 65 69 74 86 21 62 68 82 36 88 52 27 22 4 64 49 60 71 34 31 67 72 14 8 79 57 2 48 39 77 32 87 85 83 47 51 58 24 33 29 38 7 56 66 90 18 26 50 10 45 3 19 59 16 9 13 20 41 12 40 11 25 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.68 10 0.14 11 0.42 12 0.14 14 0.14 15 -0.12 16 -0.12 17 -0.12 19 -0.12 2 -0.68 22 0.71 23 0.71 24 0.71 25 0.71 3 -0.3 4 -0.3 45 0.4 5 -0.57 50 0.4 6 -0.57 7 -0.57 8 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 30 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 18 21 27 28 hydrophobe 5 3 15 16 22 23 rings 5 4 17 19 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 000596A100000001 > <PUBCHEM_MMFF94_ENERGY> 35.05 > <PUBCHEM_FEATURE_SELFOVERLAP> 65.983 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 17979315782274257300 12293681 25 16878769630468925667 12539773 59 15879200035796522987 12553582 1 18341324539901044308 12633257 1 17773854477114094714 13140716 1 18266436781194744165 13965767 371 18202003261129771552 14028597 1 17479732063020659427 14068700 675 17268298020939687022 14713325 29 17116666262439383070 14725015 67 16175386336289954433 14844126 61 17689394284324444898 14955137 171 17982770503690322191 15230672 131 16900997027357600026 19319366 153 17825127027947525636 20600515 1 17769898506859485199 20775530 9 16153998936864644731 21796203 349 18337402564998053994 229495 10 17386008420163146103 23558518 356 17483133917579166333 27425 322 14907615611561202897 2748010 2 17478324236748445196 3380486 145 18125981798750663270 3380486 77 18125972044711616839 3797600 57 17897192180816664838 392239 28 18122593250750270824 469060 322 18198320915284554019 5951187 136 13972299518185489691 9981440 41 17189778318007969888 > <PUBCHEM_SHAPE_MULTIPOLES> 570.43 7.58 4.57 3.65 3.79 2.57 -1.08 -6.14 -9.47 -3.22 -1.61 3.5 -3.77 -1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1206.436 > <PUBCHEM_SHAPE_VOLUME> 320.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013451 (Castaneiolide)
