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Showing structure for CHEM027413: Garbogiol
15382978 -OEChem-09042105123D 40 43 0 1 0 0 0 0 0999 V2000 -3.9615 0.8082 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 -1.0810 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 3.7593 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 2.5884 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -3.3673 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 1.4433 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 -1.2747 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 -0.5837 -0.4326 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8150 -0.0611 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 1.0780 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -1.8476 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -2.3698 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 0.0641 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3024 -1.1914 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 1.3513 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 2.3564 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 2.4931 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 1.4921 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -0.9693 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 0.2477 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -2.1644 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 0.2809 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 -2.1366 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -0.9160 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1169 -0.5770 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -1.0996 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 -2.7036 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -2.1952 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -1.9628 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 -2.8728 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -3.1371 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1768 -0.6691 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3877 -2.2520 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -1.0737 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 3.2252 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 3.7405 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -3.0637 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 -0.9158 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 1.2422 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -3.2025 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 36 1 0 0 0 0 4 18 2 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 22 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15382978 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.08 13 0.08 15 0.09 16 -0.15 17 0.08 18 0.4 19 0.08 2 -0.17 20 0.09 21 0.08 22 0.08 23 -0.15 24 -0.15 3 -0.53 35 0.15 36 0.45 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.45 5 -0.53 6 -0.53 7 0.14 8 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 7 11 12 hydrophobe 5 1 7 8 9 10 rings 6 19 20 21 22 23 24 rings 6 2 13 15 18 19 20 rings 6 9 10 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 43 > <PUBCHEM_CONFORMER_ID> 00EAB9C200000001 > <PUBCHEM_MMFF94_ENERGY> 83.7618 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.978 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17980172225430440146 10616163 171 18339924805638008366 10967382 1 18411136973791239668 1100329 8 18123185976904508086 11578080 2 17416659467293050617 12236239 1 17775289395770914843 12553582 1 18411971473083962959 12596599 1 17702684278748419550 12788726 201 18263076630631323689 13004483 165 18338787927778789923 13140716 1 18411422842588423496 13224815 77 18411136931131885946 13544653 18 18335145314538507881 138480 1 14663860132091097493 14081887 123 18198324196486230584 14178342 30 18193542377799571610 14223421 5 18340204081759930676 14790565 3 17977394050708435796 15196674 1 18410855434437635237 15352361 1 18410292510354224971 15442244 35 18122061992706021322 15927050 60 17404025211248902292 16945 1 18339079289627908068 17492 89 18266176128167483586 19591789 44 17111579337380517124 19930381 70 18338233744102124179 200 152 18201998854614384675 20645477 70 18262795288983338307 20905425 154 18269557143876115876 21267235 1 18411426081204884422 21279426 13 18335696084518832509 21421861 104 18116429246013145714 221490 88 18263369242490023842 2334 1 18194120943695203852 23402539 116 18272079475443295519 23558518 356 18047198444608796273 23559900 14 18410567354091464680 2748010 2 18338508771942202148 2871803 45 18408601448622824358 3004659 81 18114178610161866798 335352 9 18194964032785057645 34934 24 18411131446331963967 350125 39 18411702084292974680 352729 6 17764585413271110965 4280585 95 17333381099976658982 46194498 28 17604141657674385981 463206 1 18339359802727441695 5104073 3 18411981321401463648 5486654 2 18266744761121734284 7364860 26 18339641264539324673 8809292 202 18333735688875976299 9709674 26 18267307530048433430 9981440 41 17042034140524319985 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 8.49 3.57 0.74 0.24 1.11 -0.08 -3.42 -0.08 -0.61 0.02 0.4 -0.29 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1041.774 > <PUBCHEM_SHAPE_VOLUME> 241.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027413: Garbogiol
