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Showing structure for FDB012170 (Juzirine)
3085285 -OEChem-09042105473D 36 38 0 0 0 0 0 0 0999 V2000 -5.3588 0.1158 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 2.4619 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5816 -0.1280 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -1.3316 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -0.0448 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 -0.1584 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 1.0536 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 -1.2390 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 0.7365 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 1.1950 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -1.1648 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 -2.4641 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 0.0729 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 1.2501 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -2.4536 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 0.5840 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 0.6062 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 0.2916 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 0.3139 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 0.1565 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0423 0.1463 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 1.6789 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 1.6626 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 2.1334 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 -2.0761 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -3.4086 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 -3.3828 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 0.6855 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 0.7252 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 0.1710 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 0.2095 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 2.3159 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 0.2186 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7358 1.0159 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8511 -0.7737 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9164 -0.2025 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 20 1 0 0 0 0 3 36 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3085285 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 5 9 17 21 20 4 14 8 18 3 2 13 15 10 11 19 6 7 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.08 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 36 0.45 4 -0.62 6 0.17 7 0.29 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 6 4 5 6 8 12 15 rings 6 5 8 10 11 13 14 rings 6 9 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 21 > <PUBCHEM_CONFORMER_ID> 002F13E500000001 > <PUBCHEM_MMFF94_ENERGY> 73.1215 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.549 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17762055836960000415 10670039 82 18262246512606955172 11552529 35 16444206372140238568 11578080 2 16807274810280288911 11646440 116 18131641096894778593 12107183 9 17246654976455426032 12236239 1 17676205788483739012 12390115 104 18200886054627327225 12403259 415 18343292669688490128 12592029 89 18333734597980858555 12596602 18 16950571024900944417 12788726 201 17463987013440441154 12916748 109 18411704283131451512 13140716 1 18193559098038819401 13533116 47 17846218805069303454 13540713 4 18046636599522169343 13544592 145 18202008707517379342 13862211 1 18337951311616335703 15042514 8 18264772254309796699 15048467 5 13686302370197643833 15099037 51 18412546539118676542 15196674 1 18338233752221923815 16752209 62 18337944701197469490 17804303 29 18339359781120216584 1813 80 16515968065087030486 18186145 218 17917712409059126320 19489759 90 18272649056151111748 19784866 170 18335143081572401395 200 152 14692574316710911816 20645477 56 18342457062325605909 20645477 70 16486984977275564092 20681677 155 18260265287606738866 21033648 29 17917134061774894208 21267235 1 18334300876528379729 21279426 13 18127132974756197630 21781051 124 18115893912715761675 22224240 67 18412830201251989187 23175994 123 17275108361575824464 23366157 5 17825389578924322787 23402539 116 18271800259054951687 23559900 14 18201439237946260992 3004659 81 18335704906745732926 335352 9 18411136965222443477 350125 39 18409169926352305285 351380 180 17775000219558945064 3545911 37 18342177756349727166 465052 167 17530689817940290232 469060 322 18339943536481445673 474229 33 18408605872876976099 495365 180 17203319027596543138 5104073 3 18192155902327094835 5265222 85 18269000955019032702 5385378 56 18270127807633629019 559249 180 18335134264052210314 59755656 215 18412827949655352503 59755656 520 18343860026473399647 7226269 152 18131349700601662320 > <PUBCHEM_SHAPE_MULTIPOLES> 409.58 12.91 1.92 0.96 4.06 0.8 -0.1 -3.19 -1.57 -1.76 0.12 0.8 -0.13 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 905.026 > <PUBCHEM_SHAPE_VOLUME> 220.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012170 (Juzirine)
