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Showing structure for CHEM027651: Rutagravine
5465778 -OEChem-03252310493D 42 46 0 1 0 0 0 0 0999 V2000 -2.1910 -1.6076 0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 1.2706 -0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 -1.9074 -0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 3.7237 0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 2.3889 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 -1.0746 -0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -0.0810 -0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1066 -0.9096 -0.4892 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3543 -0.7748 0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0665 0.1534 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 -1.2689 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 1.3688 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 0.0916 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5007 0.0844 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 1.3204 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 2.5660 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 2.5393 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -1.1455 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 1.3337 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 0.0406 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -2.2220 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 -2.3557 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 0.0272 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 -2.3759 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 -1.1856 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 -0.0566 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -1.6258 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -0.4916 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -2.1594 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 -0.4984 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1479 0.9517 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 0.4414 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 3.4890 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4539 -2.3973 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 -2.8654 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 -2.8350 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -1.8990 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -3.3148 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0705 0.9484 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 3.5939 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 -3.3258 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -1.2031 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 34 1 0 0 0 0 4 17 1 0 0 0 0 4 40 1 0 0 0 0 5 19 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5465778 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 5 6 4 3 2 10 8 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.56 10 -0.14 11 0.28 12 0.08 13 0.1 15 0.09 16 -0.15 17 0.08 18 0.1 19 0.4 2 -0.36 20 0.09 21 0.37 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 33 0.15 34 0.4 38 0.15 39 0.15 4 -0.53 40 0.45 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.28 8 0.42 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 cation 5 1 7 8 9 11 rings 5 2 7 8 10 12 rings 6 10 12 13 15 16 17 rings 6 18 20 22 23 24 25 rings 6 6 13 15 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 5 > <PUBCHEM_CONFORMER_ID> 005366B200000001 > <PUBCHEM_MMFF94_ENERGY> 104.7005 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.672 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18339907287494848994 10319926 262 17907838632478063154 10411042 1 18410854330768339702 10616163 171 18196369222015501662 10622 236 17771883177315347943 10688039 33 18186802448171813725 10906281 52 18339379478056390573 10967382 1 18339921635994199100 1100329 8 18339076124564233950 11578080 2 17458889471016406644 11595378 159 15338845217977162210 11796584 16 17240479221679653475 12107183 9 18269565957692703433 12236239 1 17561364002085709751 12403259 226 18335976515053832909 12422481 6 18056774138952164473 12553582 1 18413382146929544318 12596602 18 17132112489316989362 12633257 1 18410020944057243451 13140716 1 17692807507714677160 13402501 40 18409448051006468819 13533116 47 18266742574993819707 13544653 18 18334579044438372751 138480 1 14519743836172129124 14178342 30 18056768619771716584 14223421 5 18126003759097938870 14341114 176 18409452457832812130 14787075 74 18186803608292862314 14790565 3 17543920456486466188 14866123 147 17762336912028979353 15042514 8 18122345683680375232 15196674 1 18410290289813973980 15352361 1 18408884018731715066 15475509 84 17988090988902602105 15927050 60 17764591311020669052 16945 1 18195803192122233764 17492 89 18121214286506018394 19591789 44 18411978057537723238 1979834 28 17989495099394393975 20028762 73 18059287768452288527 20261772 1 18201995534631422182 20739085 24 18339654402949992532 21033648 29 17559087927501931594 21267235 1 18339084792177392006 21279426 13 18261949636177954237 221490 88 18335141998934707112 22182313 1 17986395477636979006 2297311 6 18340778022756527198 23184049 59 18273216421325690694 23402539 116 18412255113088181271 23559900 14 18334569148744136304 2748010 2 18341603794332579652 3004659 81 17967814925423897190 335352 9 18337952290747547309 3421961 26 18410854408014558104 350125 39 18412546505249964148 4015057 19 18338225077268914989 463206 1 18335984263143530603 465052 167 18410860970856578438 5104073 3 18197488538006323738 5283173 99 18115576033896593085 7064713 232 17561082510018995535 9709674 26 18261956357548564603 > <PUBCHEM_SHAPE_MULTIPOLES> 480.16 10.02 3.19 0.89 1.81 1.95 -0.05 -5.73 -2.62 -1.4 0.01 0.4 -0.35 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1096.282 > <PUBCHEM_SHAPE_VOLUME> 249.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027651: Rutagravine
