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Showing structure for CHEM033704: 11,12-Dimethylrosmanol
14379072 -OEChem-03232320263D 57 60 0 1 0 0 0 0 0999 V2000 1.9943 -1.0552 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -3.1849 -0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 1.1200 2.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 2.4928 -0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 1.8032 -0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -0.6642 -0.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3171 0.4839 0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6315 -0.3963 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -1.7468 0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6893 1.8728 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 0.9935 -1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 0.1667 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 2.0997 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -2.2823 0.4121 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7033 0.2781 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 -1.1799 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 -1.4568 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -0.4897 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 1.1591 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -1.5000 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 0.8254 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 -0.5009 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -0.8719 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8513 -1.5031 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 -1.8038 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 3.2146 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 2.1260 -1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -0.9295 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -2.5688 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 2.6632 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 2.0468 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 0.9988 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 1.2169 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 3.0630 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 2.1781 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -2.8219 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -1.4267 -2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 -1.2886 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 -2.4694 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -0.2696 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 0.2160 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 -1.4948 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 -2.5390 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -3.9106 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9953 0.0200 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9325 -1.6774 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 -0.8410 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 -2.4649 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 -2.7793 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3935 -1.3614 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 -1.9783 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 3.4539 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 4.1544 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 2.6517 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 2.6152 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 2.8216 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 1.2354 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 44 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 16 20 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14379072 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 2 12 10 3 5 4 7 9 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 12 -0.14 14 0.42 15 0.66 16 -0.14 19 0.08 2 -0.68 20 -0.15 21 0.08 22 -0.14 23 0.14 26 0.28 27 0.28 3 -0.57 4 -0.36 43 0.15 44 0.4 5 -0.36 7 0.2 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 23 24 25 hydrophobe 3 8 17 18 hydrophobe 6 12 16 19 20 21 22 rings 6 6 7 8 10 11 13 rings 8 1 6 7 9 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 00DB684000000001 > <PUBCHEM_MMFF94_ENERGY> 115.9353 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.788 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 12324236195824229783 10498660 4 18336544928226571757 10616163 171 18337110068940108207 10863032 1 18189901915789700574 10967382 1 18337676445892348764 11578080 2 16985190377273406722 12035759 4 18263933146089896948 12236239 1 17676205741682236362 12553582 1 18337386154097112531 12788726 201 18341630221408815384 13009979 54 18118676626468896738 13140716 1 18337946801573556193 13224815 77 18340758300060637461 13583140 156 14692575425197972879 14178342 30 18122898738155500688 14251751 93 18411139129991670159 14787075 74 18265619960109120053 14790565 3 18338532910212397617 15196674 1 18335424568822201268 15848702 105 18114472252917862696 16752209 62 18334847329818463103 16945 1 18195253221644149504 17492 54 18042138711505282508 18681886 176 18408314497989962384 19591789 44 18410862096063955559 20691752 17 17676486137809889265 20715895 44 17536855699346431197 20775438 99 17193447818002754927 20905425 154 18127413345605020926 21267235 1 18335150798969470058 21857420 4 15617733314669279199 221357 26 18411141363648730191 22182313 1 18341597253081446481 22393880 68 18260828163775674069 2334 1 18338228362428357473 23402539 116 18410568462340499518 23493267 7 17749111075768774737 23557571 272 18272076219230357226 23559900 14 18266451001873749750 23566358 2 18410295843196404988 2748010 2 18340192072957654505 2871803 45 18334012830536562455 3286 77 17203331134407639755 350125 39 18408608071335794193 394222 165 17458340875270897448 474 4 16806459170178536180 484985 159 15186346129417481340 5104073 3 18407761425971056384 9981440 41 17031924084300148260 > <PUBCHEM_SHAPE_MULTIPOLES> 526.3 8.67 3.07 1.55 4.15 0.87 -0.31 -1.9 2.67 1.04 0.19 -0.64 0.13 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1146.527 > <PUBCHEM_SHAPE_VOLUME> 288 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033704: 11,12-Dimethylrosmanol
