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Showing structure for CHEM024183: Austalide J
53396783 -OEChem-03272311583D 64 68 0 1 0 0 0 0 0999 V2000 -0.1823 0.4484 -1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 1.9483 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -1.7877 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -3.7339 0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 1.0938 2.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 -1.6523 -0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 -0.4753 1.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 0.6281 0.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2030 0.6248 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8074 1.6954 0.1507 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5829 1.6070 -1.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8394 0.4296 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 1.5094 -2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 -0.4072 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -0.7895 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 1.7446 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 1.1369 2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 2.8596 -1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -1.8781 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 0.8095 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 -0.1935 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 -0.3224 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 0.2240 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -2.5364 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 0.5306 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.6658 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 -0.9344 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -0.3416 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -1.3077 -2.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 -1.8104 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 -0.7947 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 2.3407 2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 2.6785 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 0.4943 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -0.5609 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 2.4743 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 1.2857 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2897 -0.7338 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 -1.1336 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 1.5517 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 2.7644 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 2.2077 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 0.6336 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 0.9815 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 2.9746 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 2.7853 -3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 3.7753 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -1.5809 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 -2.6719 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 2.0971 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 -0.4892 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -0.8432 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 0.8393 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 0.7003 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 -0.7391 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 -0.9340 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -2.0070 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 -1.8737 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 -0.5447 -3.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 -1.4800 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -2.8631 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 3.1188 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 2.2460 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 2.6329 3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 9 1 0 0 0 0 2 50 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 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 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 25 28 2 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53396783 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 21 22 26 30 11 29 17 36 33 27 37 14 1 31 7 25 13 35 28 9 3 16 34 4 8 10 32 6 12 24 20 18 23 15 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 11 0.28 14 0.28 16 0.14 19 0.06 2 -0.68 20 -0.14 23 0.08 24 0.66 25 0.08 26 -0.14 27 -0.14 28 0.09 29 0.14 3 -0.43 30 0.42 31 0.63 32 0.28 4 -0.57 5 -0.36 50 0.4 6 -0.43 7 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 14 21 22 hydrophobe 5 6 27 28 30 31 rings 6 1 10 11 16 20 23 rings 6 20 23 25 26 27 28 rings 6 8 9 10 11 12 13 rings 7 3 8 9 14 15 19 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 032EC52F00000002 > <PUBCHEM_MMFF94_ENERGY> 153.0159 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.1 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 16916798361449270246 11578080 2 18196908076686291681 11595378 159 17989488528610810889 12107183 9 17767413378810564371 12156800 1 13034152109290900478 12236239 1 18340775926348269325 12422481 6 18127700322587487071 12553582 1 18262223500060990726 12596602 18 18060137686470569723 12633257 1 16774076301839857793 12778500 126 18200605704588676345 12788726 201 17702953650855014473 13224815 77 18334847303890351898 13544653 18 18113898225832334828 13583140 156 17988061323357447808 13782708 43 18045199572322328330 13911987 19 17168157749509854398 14341114 328 17774429612005915104 15064986 96 16843044087678855855 15295992 7 12463279336892815622 15324884 4 15287061699702018029 15537594 2 18344145886696160886 17349148 13 18187079580893935458 17357779 13 17240484676055776508 17492 54 17458636635662093486 1813 80 18335708234364141084 20511986 3 18341886385921639833 20645477 70 17241049919484914709 20715895 44 10809883195076368323 20775530 9 18121490259645492438 21033648 29 14404899142001619563 21421861 104 18130796650215379670 22393880 68 14779812842113422976 23557571 272 13912325702670080233 23559900 14 14345791690409887212 3633792 109 18261383452483339559 3737641 26 18339078169037446590 3886686 26 17769107748242470595 392239 28 17843089689507716314 460360 51 18200032820349590477 46194498 28 16732986487221549871 463206 1 18262234555265145107 57724786 102 12895060873230898394 6086070 43 17917135149156110297 6669772 16 16806450391629593792 6823239 73 14346365670483123621 > <PUBCHEM_SHAPE_MULTIPOLES> 617.46 10.71 2.72 2.41 2.93 0.72 -0.5 4.8 3.1 -0.77 -0.03 1.04 -0.62 -2.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1353.061 > <PUBCHEM_SHAPE_VOLUME> 333.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024183: Austalide J
