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Showing structure for FDB011984 (Jaceidin)
5464461 -OEChem-09042105413D 42 44 0 0 0 0 0 0 0999 V2000 -0.1571 -0.9845 -0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 2.4712 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 -0.3878 0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 1.8414 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 2.7922 -0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -2.8944 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.7097 1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 -1.2281 -0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 0.4791 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -0.7856 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 0.1225 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 1.3943 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 1.6570 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -0.2310 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 0.6212 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 -1.9188 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 -0.5136 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -1.7811 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -0.3057 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -0.4910 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -0.6402 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -0.8255 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -0.9001 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 2.9694 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1817 -0.2424 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 0.4911 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 -2.9071 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -0.1160 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -0.4372 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -1.0268 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4304 2.5495 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 2.2419 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6353 3.3076 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 3.8372 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4096 -2.6234 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 -1.1016 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8238 0.6805 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2704 -0.1871 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 -1.2743 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 0.2785 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 1.2613 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2730 0.8550 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 13 2 0 0 0 0 6 18 1 0 0 0 0 6 35 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 23 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5464461 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 8 2 6 7 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.16 10 0.08 11 0.05 12 0.09 13 0.47 14 0.03 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 35 0.45 39 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.36 8 -0.53 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 6 14 19 20 21 22 23 rings 6 9 10 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 69 > <PUBCHEM_CONFORMER_ID> 0053618D00000001 > <PUBCHEM_MMFF94_ENERGY> 106.1167 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.856 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18196917904509643802 11405975 8 18340493378151818355 12035758 1 18343299271073725513 12236239 1 17603591786017654126 12403259 415 17989202608342994348 12553582 1 18335417963278583447 12633257 1 18340218457237094367 12788726 201 18187087200298008233 13140716 1 18339364183867747051 13673619 4 17488477291267245230 13782708 43 17846218805106350806 13862211 1 18408604764796629807 14386348 63 18059577958075053246 14790565 3 17619078226664497325 15131766 46 15194415668771149264 15196674 1 18338523070563148143 17349148 13 17240483576955579418 17492 89 18051697938875971879 17804303 29 18410295804731466661 1813 80 17385995217497085700 18681886 176 18261682528278188646 19141452 34 17917713521872816447 200 152 16298385742993386406 20028762 73 18201157762885811119 21033648 29 17274809225672357314 21065201 7 18339644421952165198 21267235 1 18335150790880539519 21792934 111 18341331176480104313 21859007 373 18116412801074453845 22122407 14 15482675714320097507 22182313 1 18129106619402549247 2297311 6 18340778048341448294 23366157 5 17897448525908558852 23522609 53 17898889861531207325 23536379 177 15647052651364602959 23557571 272 18271530784718103844 23559900 14 18339359777068134741 3004659 81 18040440996890502774 335352 9 18409452488598846327 3411729 13 18195244645191272984 350125 39 18408612448630486789 3882209 13 17192040455598323886 3886686 26 17038642688677057202 4340502 62 14979964670590436407 474 4 12895076223258734868 5104073 3 18267876162928877091 57527293 21 17988342850770317638 59682541 52 13190604053699371234 59755656 215 18338803286703764358 6669772 16 13045945729230267912 6823239 73 18343867719339860792 8863177 126 17679040424392889291 9709674 26 18120659290899918807 > <PUBCHEM_SHAPE_MULTIPOLES> 488.11 13.35 2.49 1.35 0.36 1.34 0.41 -5.61 4.54 -1.49 -0.11 2.23 -0.06 1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1075.216 > <PUBCHEM_SHAPE_VOLUME> 263 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011984 (Jaceidin)
