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Showing structure for CHEM024182: Austalide I
131750972 -OEChem-03252301043D 69 73 0 1 0 0 0 0 0999 V2000 0.5105 -1.5683 -0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 2.0919 1.4313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -1.8683 -0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6959 4.3294 1.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 2.1035 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 -0.6333 1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 -3.7041 0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 1.4694 0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 1.1122 -0.3155 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3534 0.5288 -1.4752 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6755 0.3350 -0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2405 -1.0114 -1.5687 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4658 -1.2050 -0.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6356 -1.6384 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 0.7632 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 2.6367 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 1.1322 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 1.0319 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -1.4803 -2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 3.1866 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 0.3267 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1653 0.7386 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6614 -0.1419 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -0.9684 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4258 3.2608 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 0.8686 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 -1.7080 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -1.1494 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 0.1066 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 -3.1172 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 -3.0675 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 -1.6968 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5034 0.4418 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 -3.6874 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 2.1820 -2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 0.8496 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 0.5707 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 -1.5193 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -1.3970 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -2.7332 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 2.8379 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 3.2534 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 2.1719 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 1.1503 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 0.0009 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 1.5222 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 1.5459 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 -1.1580 -2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -1.1098 -3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 -2.5757 -2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 2.6589 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 4.2152 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 1.1195 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 -0.2643 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 1.3875 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 0.2899 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -0.2213 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 -1.1477 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 -3.0260 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -3.7531 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -3.4993 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -1.8606 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 -2.5962 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 -3.7563 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 -3.0609 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 -4.6923 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 1.8354 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 1.5932 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 3.2287 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 35 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 30 2 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 26 29 2 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750972 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 89 56 17 29 80 57 35 31 25 50 19 28 78 98 16 82 18 60 83 54 65 24 77 66 21 71 88 95 87 51 6 92 62 37 70 85 4 91 33 47 15 81 12 5 55 73 30 79 96 75 48 97 42 36 49 32 20 11 8 64 3 63 45 14 53 13 10 93 94 72 41 38 39 23 2 68 86 52 9 44 90 61 76 40 67 84 74 58 59 34 69 7 26 46 43 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 12 0.28 13 0.28 15 0.28 17 0.14 2 -0.43 20 0.06 21 -0.14 24 0.08 25 0.66 26 0.08 27 -0.14 28 -0.14 29 0.09 3 -0.43 30 0.66 31 0.14 32 0.42 33 0.63 34 0.06 35 0.28 4 -0.57 5 -0.36 6 -0.43 7 -0.57 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 15 22 23 hydrophobe 5 6 28 29 32 33 rings 6 1 10 12 17 21 24 rings 6 21 24 26 27 28 29 rings 6 9 10 11 12 13 14 rings 7 2 9 11 15 16 20 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 2 > <PUBCHEM_CONFORMER_ID> 07DA5C3C00000001 > <PUBCHEM_MMFF94_ENERGY> 153.0596 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.018 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18055070123483276397 10165383 225 16127828507134709918 10674148 151 18342183242468253132 11578080 2 16558211327638504027 12107183 9 18049153368099548210 12422481 6 18268143159391321666 12633257 1 18260267404450700058 12788726 201 18194413400982327454 13004483 165 18267579281672762591 13140716 1 18197505228165241901 13583140 156 18340190921796019536 13782708 43 16700921412346164166 14068700 675 17984416610632902055 14341114 328 18409171017252555258 144659 39 18271240504589048264 14856354 85 18333733503402780686 14950920 106 17822016401772151048 14955137 171 18189900812811248148 16992727 255 18264749014800499645 17349148 13 17458348571614563728 19246450 95 17471555647816426920 19377110 9 18261958552345483072 20511986 3 18335968805719002561 20715895 44 17620193127128557081 20739085 24 17749115495744115100 21033648 29 18054803784135282225 21756936 100 18201426009499431518 21859007 373 16881316962587782893 22121540 332 15050082674345699835 23522609 53 18041862623129931844 3117164 225 18194961842715733346 3380486 145 17530960241982538532 3633792 109 18116976820558322485 376196 1 17341818816436704077 3886686 26 18123189000372262459 392239 28 18264494047206787939 463206 1 17902511820104989827 469060 322 18262234546485137688 5104073 3 18265311977396040970 7097593 13 18189895310167046054 9849439 229 17912940383199544425 9896288 288 18342458136373872258 9981440 41 17631158702557094151 > <PUBCHEM_SHAPE_MULTIPOLES> 673.33 11.85 4.34 1.89 8.82 0 0.59 -0.01 -5.41 -5.85 -0.57 0.63 0.02 -2.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1466.69 > <PUBCHEM_SHAPE_VOLUME> 365.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024182: Austalide I
