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Showing structure for CHEM024134: Albanol B
480819 -OEChem-03252303313D 64 71 0 1 0 0 0 0 0999 V2000 0.3763 0.2719 -1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 1.0674 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -3.8310 1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 3.0069 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 0.3818 -0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7288 3.1989 -1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 3.2376 4.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7045 2.6039 -1.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 0.3240 -0.5323 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2682 -1.0886 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -2.1388 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -1.2932 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -1.8293 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 1.1104 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 -0.1405 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -0.6219 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 1.0006 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -3.4128 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -2.5828 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -3.6312 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -2.6756 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -0.2874 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 2.4141 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 0.5140 1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 -0.1096 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 -1.1457 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 2.1119 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -2.3354 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -5.0000 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6403 1.0094 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 2.1163 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 3.1304 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 -0.8013 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 1.2304 3.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 2.5386 3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3322 -1.4191 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4093 -0.5590 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 0.5331 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8057 -0.5827 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5541 1.6173 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9409 1.5732 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5578 0.4940 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 -4.2775 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 -2.7913 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 0.6527 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -0.4947 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4395 -0.9506 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 2.9749 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -3.0074 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 -4.9569 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -5.5486 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -5.5627 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7196 0.9986 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 4.1504 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 0.7589 4.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -4.2583 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 -2.3695 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 3.9101 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6695 3.0280 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2989 -1.4146 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0635 2.4486 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 2.6756 5.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6380 0.4751 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6385 2.4193 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 21 1 0 0 0 0 3 56 1 0 0 0 0 4 23 1 0 0 0 0 4 58 1 0 0 0 0 5 33 1 0 0 0 0 5 38 1 0 0 0 0 6 31 1 0 0 0 0 6 59 1 0 0 0 0 7 35 1 0 0 0 0 7 62 1 0 0 0 0 8 41 1 0 0 0 0 8 64 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 21 2 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 29 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 32 1 0 0 0 0 24 34 2 0 0 0 0 24 46 1 0 0 0 0 25 30 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 33 1 0 0 0 0 27 31 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 32 35 2 0 0 0 0 32 54 1 0 0 0 0 33 36 2 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 36 37 1 0 0 0 0 36 57 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 42 2 0 0 0 0 39 60 1 0 0 0 0 40 41 2 0 0 0 0 40 61 1 0 0 0 0 41 42 1 0 0 0 0 42 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 480819 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 11 8 2 13 12 14 1 7 16 9 10 5 6 4 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 56 1 -0.36 10 -0.14 14 -0.14 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 0.08 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.05 27 -0.15 28 -0.15 29 0.14 3 -0.53 30 -0.15 31 0.08 32 -0.15 33 0.09 34 -0.15 35 0.08 36 -0.15 38 0.14 39 -0.15 4 -0.53 40 -0.15 41 0.08 42 -0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.28 53 0.15 54 0.15 55 0.15 56 0.45 57 0.15 58 0.45 59 0.45 6 -0.53 60 0.15 61 0.15 62 0.45 63 0.15 64 0.45 7 -0.53 8 -0.53 9 0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 5 5 33 36 37 38 rings 6 1 9 10 11 13 16 rings 6 10 11 12 18 19 20 rings 6 13 16 21 22 26 28 rings 6 14 23 24 32 34 35 rings 6 15 17 25 27 30 31 rings 6 2 9 10 12 15 17 rings 6 37 38 39 40 41 42 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 369 > <PUBCHEM_CONFORMER_ID> 0007563300000003 > <PUBCHEM_MMFF94_ENERGY> 144.4136 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.49 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18334298711991431132 10190206 1 18269296650158382172 10411042 1 17829325784051471142 10673678 19 18189346817411114788 10675989 125 18261115110899837582 11607047 141 16661194833010181505 12107698 1 17203894054903237497 12293681 160 18129117774170990808 12788726 201 17988374659155303954 14068700 675 18051974719500959298 14400156 413 18262228933089729869 14849402 71 18411989070366808505 14931854 50 18272381866262150997 15183329 4 17847064363975711829 15198563 99 17130455465787628128 15351339 4 18340206280419248504 16994733 274 17604994891593705596 18608769 82 18189063156623552459 19319366 153 18412263952437241046 20715895 44 18260272984040427446 21033648 29 18336256951296940561 21133410 230 18127670679419491480 23559900 14 18338796823051542923 23576562 1 17202199818842936629 24893992 56 18340486768250131035 27425 322 16154283839225029454 3534868 343 17985835817671451014 376196 1 16482163820187135864 3918712 181 17676757662508425797 4073 2 17967540103505100259 508180 173 18130795619439319346 5265222 85 17902244626167838492 563151 248 14851882608088642674 5776283 40 18265903634130925676 6086070 43 17774723168525526675 70251023 43 17701836388497390710 > <PUBCHEM_SHAPE_MULTIPOLES> 817.39 19.35 4.73 2.19 43.43 2.88 2.58 -9.6 -11.3 -5.84 1.73 -2.56 -3.11 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1903.589 > <PUBCHEM_SHAPE_VOLUME> 413.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024134: Albanol B
