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Showing structure for CHEM024185: Austalide L
74095080 -OEChem-03242307073D 63 67 0 1 0 0 0 0 0999 V2000 0.3559 1.8316 -0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 0.2284 -1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 -1.9078 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -2.3043 -0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 0.0439 1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -2.0673 0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -0.4874 -0.0465 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1658 0.4362 -0.1343 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9033 -0.1075 -1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5575 1.4106 -1.3647 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3538 0.0771 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 1.9171 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -1.9617 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 2.3028 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -0.9270 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -0.3862 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 -2.3753 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6191 -1.4398 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 1.7714 -2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 0.7889 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 0.4531 2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -0.2862 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 1.0473 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -1.0234 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 1.6378 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 -0.4067 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 0.8897 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 3.0412 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 1.2545 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 -0.9521 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 -2.4988 -2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 -0.3734 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 2.1507 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 2.5728 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -2.6529 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -2.1348 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 2.2817 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 3.3474 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -1.0097 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 -1.9489 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.6358 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -0.9987 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -0.7704 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -2.4402 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 -3.3782 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 1.2767 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 2.8471 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 1.5052 -3.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5755 1.8779 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5045 0.5203 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 0.5107 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7865 1.4847 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -0.2079 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0678 0.3673 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -0.6352 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 3.3506 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 3.7336 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 3.1519 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 2.0668 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 1.4688 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 -2.0687 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -2.0557 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -3.5745 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 55 1 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74095080 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 25 27 21 15 6 19 17 18 28 2 22 16 5 4 26 8 12 3 23 7 14 9 11 13 24 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.36 10 0.28 11 0.06 15 0.14 17 0.06 18 0.45 2 -0.68 22 -0.14 23 0.08 24 0.08 25 -0.14 26 0.09 27 -0.14 28 0.14 29 0.42 3 -0.57 30 0.63 31 0.28 4 -0.36 5 -0.43 55 0.4 6 -0.57 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 11 20 21 hydrophobe 5 5 26 27 29 30 rings 6 1 9 10 15 22 23 rings 6 22 23 24 25 26 27 rings 6 7 8 11 13 17 18 rings 6 7 8 9 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 046A99E800000001 > <PUBCHEM_MMFF94_ENERGY> 138.2447 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.091 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 18201155577084625644 10675989 125 16678069914457943268 11370993 144 18059018272090879371 11552529 35 17914607508524017295 11763715 3 16371002937511833364 12236239 1 16271916108582460036 12422481 6 18410855464423135601 12596602 18 18343864441567651779 12633257 1 18341895199009635688 12670546 177 10809338953673038241 12788726 201 17241344468384324836 12892183 10 17988933262158826841 13140716 1 18338515360342484183 13224815 77 17967813864070966684 13383661 66 14419575449005839376 13402501 40 18409164407366705506 13583140 156 17775277287952159057 13782708 43 18261952930486941874 14341114 176 18412263947761893840 14341114 328 16988565744483807507 14790565 3 17616256218402823044 14955137 171 18202004335436110376 15463212 79 13470684832808371973 16126227 98 17691681608599885720 17349148 13 16153427229536073066 17492 89 17753060680930233771 1813 80 17385724724529789221 18785283 64 18340205314558625544 19377110 9 16917067798086583959 1979834 28 17989489623965011114 20511986 3 16988263305745286385 20739085 24 18337111293016986740 21033648 29 18335970992200871081 21756936 100 16486683796983546096 21792934 111 18410304619032818355 21859007 373 18115581540366595165 22122407 14 16917072165846551425 22182313 1 18339074865953895228 23559900 14 18338535070053070191 2838139 119 11023831651965339346 3472631 163 13758062022385877530 3633792 109 18272362024515426709 392239 28 18342462551737000433 5104073 3 18339630154207848120 7970288 3 17095241444916267651 > <PUBCHEM_SHAPE_MULTIPOLES> 602.75 11.86 2.77 1.87 0.58 0.04 0.59 3.91 -6.31 0.9 0.41 0.1 -0.37 1.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 1328.161 > <PUBCHEM_SHAPE_VOLUME> 324.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024185: Austalide L
