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Showing structure for CHEM024160: Asticolorin C
131750965 -OEChem-03242305023D 70 77 0 1 0 0 0 0 0999 V2000 0.2036 1.9679 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 0.8523 1.9619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 2.0359 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 3.2971 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 2.0919 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3883 -2.5579 -0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4799 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6627 0.3573 -1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1416 -0.1474 0.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -0.0803 -0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3607 -0.9269 -0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2410 -0.9520 -0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9201 1.1530 0.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2942 -1.8003 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 0.0306 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -1.8234 -1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -0.0823 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -2.0534 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -2.4384 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 2.0763 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 1.3772 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 1.2951 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9480 -0.1670 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -0.6689 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5163 1.0968 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -3.5245 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 2.1072 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 0.1229 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 -1.2599 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 1.4792 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -2.1130 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8872 1.3517 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3159 -0.1041 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2019 -1.0346 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7246 0.2503 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9201 1.1334 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1387 -1.2189 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2038 0.4521 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 1.3442 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -1.0376 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0947 0.2224 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5796 0.3763 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 0.3446 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -1.4288 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 -2.5893 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -1.2073 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 -2.5103 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -2.4562 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 -1.2154 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -2.5703 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 1.6875 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -3.1376 3.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 -3.9309 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 -4.3517 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 3.1732 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -2.6957 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -2.6085 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -2.1937 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2727 2.3572 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8825 -1.8744 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 -3.1456 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7088 -0.3088 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4852 1.4339 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7184 2.3299 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1777 -1.8906 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 -3.0925 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9970 -0.1634 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8735 1.4275 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6268 0.4832 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1057 -0.0402 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 51 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 20 2 0 0 0 0 5 30 1 0 0 0 0 5 36 1 0 0 0 0 6 29 1 0 0 0 0 6 61 1 0 0 0 0 7 37 1 0 0 0 0 7 66 1 0 0 0 0 8 38 1 0 0 0 0 8 69 1 0 0 0 0 9 42 1 0 0 0 0 9 70 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 29 2 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 37 40 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 39 41 1 0 0 0 0 39 64 1 0 0 0 0 40 41 2 0 0 0 0 40 65 1 0 0 0 0 41 42 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750965 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 7 8 3 5 4 9 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 48 1 -0.36 11 0.18 12 0.28 13 0.62 14 0.14 15 -0.18 17 -0.14 18 -0.29 19 -0.28 2 -0.68 20 0.59 21 0.05 22 0.08 24 -0.14 25 0.14 26 0.14 27 -0.15 29 0.08 3 -0.28 30 0.14 31 0.14 32 -0.15 34 -0.15 35 -0.14 36 0.14 37 0.08 38 0.42 39 -0.15 4 -0.57 40 -0.15 41 -0.14 42 0.42 5 -0.28 50 0.15 51 0.4 55 0.15 59 0.15 6 -0.53 60 0.15 61 0.45 64 0.15 65 0.15 66 0.45 69 0.4 7 -0.53 70 0.4 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 3 15 21 23 25 rings 5 5 28 30 33 36 rings 6 1 10 12 13 17 22 rings 6 10 11 12 14 18 19 rings 6 10 11 13 15 20 21 rings 6 17 22 24 27 28 30 rings 6 23 25 29 32 34 35 rings 6 33 36 37 39 40 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <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> 994 > <PUBCHEM_CONFORMER_ID> 07DA5C3500000001 > <PUBCHEM_MMFF94_ENERGY> 118.3908 > <PUBCHEM_FEATURE_SELFOVERLAP> 102.094 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18053387599877691700 10076449 9 17418375796184956801 10165383 225 17894346679553262447 10190206 1 18337389340995046781 10580692 12 18342458136019976791 10674148 151 18408037438086736024 11007060 377 18409739434409383009 11578080 2 13769074807932597476 12202916 173 18341897389923524286 13726171 33 18056203467286303321 13811026 1 18410295843375661650 13947947 74 18409165503216401201 14117953 113 18186805781356540692 14118638 360 14907914738916679854 14394314 77 18340212873231958257 14856354 85 14418138447526807547 15064986 266 18115877475943913322 15131766 46 15649900532667557798 15183329 4 18410293605523276552 15351339 4 18334852766904104474 15361156 5 18337960103277110956 15849732 13 17749111097212209621 15890870 6 18334575745761291883 16087824 20 18341896248190268881 16090146 7 17749969802729103362 16628084 112 18188765020830234618 18608769 82 18413670227106812157 19611394 137 18117571827931675155 19841028 212 18337953390655313914 20721686 56 18410018714615717387 21057603 40 16558479587106185646 21267235 1 18341617035827282309 21360443 120 17967250884005886626 21792934 111 18343295995264418584 23559900 14 18342171223710271304 249057 3 18040720294355860332 27425 322 16951136208854531496 3004659 81 18407758144521063568 335352 9 18411702097357108020 3383291 50 18409731798237657658 3633792 109 18335703814895566433 4073 2 18188214316593043146 4098825 35 18411699893690549942 4258327 124 17241347883352537764 44426701 170 18048315837352744115 45266715 3 18187367589007254402 4874694 18 18409448099327119642 59755656 520 17967529103476585651 6009941 240 17530971314434347690 6081469 158 18040996228930215548 6138700 20 18411420618327977377 99344 41 18412827954029181110 > <PUBCHEM_SHAPE_MULTIPOLES> 811.52 26.61 2.87 1.11 13.48 0.84 -0.35 -3.57 7.33 -0.81 -0.97 -0.61 0.73 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1869.592 > <PUBCHEM_SHAPE_VOLUME> 415.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024160: Asticolorin C
