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Showing structure for CHEM026517: 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol
10341413 -OEChem-03242320183D 58 61 0 1 0 0 0 0 0999 V2000 1.0130 -0.0544 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 3.4747 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 2.4257 -2.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 -0.3851 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 1.8357 1.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 2.0568 -0.9167 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2283 0.7756 -0.6204 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3989 1.5534 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 3.2136 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 1.0631 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 0.3567 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 2.3772 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 -0.3168 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 2.1144 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 0.0059 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 0.2589 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 2.6308 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 0.2362 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 1.4429 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -1.5923 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 1.5710 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 -0.8898 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 -2.8117 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0204 -1.2990 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -3.7251 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7665 -2.2229 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -4.9200 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -3.6055 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6875 -2.5818 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -2.9881 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0648 0.2004 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 3.0390 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 4.1350 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 3.0541 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 2.6561 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -1.0148 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 3.6575 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 1.8730 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 -1.6955 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -1.5382 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 -1.7303 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 -0.6366 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -2.9576 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 0.1398 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 -0.7694 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 2.7988 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -4.8693 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 -5.8434 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -4.9763 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -4.3323 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -3.8266 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -2.6174 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6041 -1.9831 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -2.4057 -3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9752 -3.6363 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 -2.9503 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -4.0504 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 -2.6233 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 35 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 21 1 0 0 0 0 5 46 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 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10341413 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 77 14 33 56 39 61 29 51 72 40 74 8 62 32 43 49 64 60 63 26 12 19 75 71 80 45 31 73 41 65 35 55 47 53 22 30 36 28 7 68 59 69 44 37 16 79 34 58 5 52 46 54 3 20 1 76 6 70 10 78 27 66 42 9 23 17 67 24 11 48 57 2 21 38 15 18 13 50 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.14 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.08 22 0.28 23 -0.29 24 -0.29 25 -0.28 26 -0.28 27 0.14 28 0.14 29 0.14 3 -0.68 30 0.14 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 4 -0.53 43 0.15 44 0.45 45 0.15 46 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 donor 3 25 27 28 hydrophobe 3 26 29 30 hydrophobe 5 1 6 7 8 11 rings 6 10 12 15 16 17 21 rings 6 2 6 7 9 10 12 rings 6 8 11 13 14 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 8 > <PUBCHEM_CONFORMER_ID> 009DCC2500000004 > <PUBCHEM_MMFF94_ENERGY> 83.3118 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.173 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 18341878715601010559 1100329 8 17905885130404883422 11069576 57 18337385041189068991 11135609 187 18117270561318513125 11513181 2 18201162040013854911 11552529 35 18201718388691511313 12107183 9 17691134729511220305 12596602 18 17704074014543816160 13583140 156 17917132923513686376 13782708 43 16199610050697359692 14428016 347 18341034243204516967 1454969 45 18335698390889798752 14790565 3 18263097655246057556 15250474 111 18412824703018766019 15351339 4 17545301434179232355 15361156 5 18044393646571331242 17138139 8 17911509114922170047 17492 89 18264494987709738643 1813 80 16879936052986004732 20028762 73 18341893030637096990 20511986 3 18409721881368888041 20775530 9 18262801756982728914 21033648 29 14979680949050612617 21458453 9 10086777394906198583 21703447 108 17985816271633775393 23559900 14 18120373151583645080 3117164 225 17546743555400945464 3882209 13 17466464998847985835 46194498 28 16155401012175097061 463206 1 18265336281988565211 5326457 24 18411129209112854543 6287921 2 18266741286139777082 7097593 13 18338802186859021177 7471813 234 18197493128989220101 9709674 26 18188220788233266634 > <PUBCHEM_SHAPE_MULTIPOLES> 588.04 11.39 5.51 1.37 5.56 4.74 -0.38 4.87 -0.3 -1.02 -0.81 1.1 0.1 -3.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1281.269 > <PUBCHEM_SHAPE_VOLUME> 321.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026517: 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol
