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Showing structure for CHEM024228: Fumigaclavine A
12309935 -OEChem-03252307323D 44 47 0 1 0 0 0 0 0999 V2000 -1.7800 -1.5545 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -1.8001 1.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 2.5855 -0.6355 N 0 0 1 0 0 0 0 0 0 0 0 0 3.9911 0.0542 0.9414 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 0.2573 -0.8099 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0051 1.7960 -0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3895 -0.2123 0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6321 0.7004 0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9181 2.0992 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 2.1710 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -0.5774 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 -0.0705 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 1.1659 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 0.5143 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 4.0266 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -0.7551 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -1.8328 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 1.2225 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -2.0085 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 -2.5306 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 -2.1052 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 -3.1459 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 0.1288 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 2.0860 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -0.1948 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 0.4545 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 1.9863 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 3.1300 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 2.7924 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 2.3288 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -0.4990 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 1.1924 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 0.7288 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 4.3318 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 4.3662 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 4.5643 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -2.2794 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 1.9784 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -0.1703 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 -2.5550 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -3.5049 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -2.9206 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 -3.1002 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -4.1383 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12309935 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 34 13 5 3 30 4 22 37 6 36 25 24 21 16 15 2 33 35 14 40 18 29 10 19 23 9 42 26 20 32 12 1 28 41 27 38 11 39 8 17 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.43 10 0.27 11 -0.14 13 -0.18 15 0.27 16 -0.15 17 -0.15 18 -0.3 19 -0.15 2 -0.57 20 -0.15 21 0.66 22 0.06 3 -0.81 37 0.15 38 0.15 39 0.27 4 0.03 40 0.15 41 0.15 5 0.14 6 0.27 7 0.28 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 12 13 16 18 rings 6 11 12 16 17 19 20 rings 6 3 5 6 7 8 10 rings 6 5 6 9 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00BBD5AF00000007 > <PUBCHEM_MMFF94_ENERGY> 57.3418 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.869 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 16965497668448177724 10366900 7 18342732979857371740 10608611 8 18126556821999870820 10764073 3 11948825250896621406 10906281 52 18410858759133245477 10967382 1 18272359863503376580 11680986 33 18413392038059664359 12363563 72 17969789763939535331 12553582 1 18120393187363610951 12633257 1 18268427945344966378 12730499 353 17039226516129621365 13083527 12 17906167709230724943 13140716 1 18339637948819512017 13294875 104 16967992460230938728 14178342 30 18270694172169901043 14223421 5 18413386523326891936 14790565 3 17545612600481170493 15422964 175 18338236084500065255 16945 1 18335989666264642788 18981168 100 10807661017261382931 19049666 15 18124595280185997358 19591789 44 17762062034517803753 20600515 1 17749377174594202597 20739085 24 18122913297841549632 21421861 104 17832172741608473611 23184049 29 18408042909416290643 2334 1 18123744524305616972 23419403 2 17320668958324470207 23557571 272 18333732424621586403 23558518 356 18194957452921819613 23559900 14 18337951195451492406 2748010 2 18341897402370043598 3380486 145 18340207500717519635 484985 159 16019088830219328320 5283268 108 18263945378420409539 568465 68 17988634229424440800 598444 67 17979079288421361429 6443956 14 18264208196106756151 81228 2 18261961743300455653 8809292 202 18052542075715389806 9709674 26 18341608166413802662 9981440 41 17411568690081355944 > <PUBCHEM_SHAPE_MULTIPOLES> 431.05 6.23 3.96 1.24 1.04 0.99 0.18 -3.05 1.29 -2.46 -0.42 -0.06 -0.29 1.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 943.203 > <PUBCHEM_SHAPE_VOLUME> 233 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024228: Fumigaclavine A
