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Showing structure for BMDB0064069 (Threonylarginine)
7016110 -OEChem-12282219133D 40 39 0 1 0 0 0 0 0999 V2000 3.8992 0.1886 1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -0.7397 -1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 2.3642 1.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 3.6120 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 0.2846 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -2.8888 -0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -0.4438 0.6157 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7167 -1.0983 -0.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9941 -1.2250 1.3827 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 1.2696 -0.7747 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8408 0.7716 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 0.4134 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 -1.5759 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1217 -1.0300 0.9026 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1032 -0.6534 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 -0.1132 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 2.5448 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 -0.7890 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 -0.8917 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 1.5063 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -0.1110 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 1.5428 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 -1.6866 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 -0.3465 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 1.2930 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 0.2757 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 -1.7390 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 0.6557 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 -1.0053 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -0.4083 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3916 -1.7012 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 -0.0224 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 -2.8205 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 -3.5181 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 0.4912 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 3.1846 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 -0.9055 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6624 -1.4558 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9275 -1.5778 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 -1.1277 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 35 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 36 1 0 0 0 0 4 17 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 16 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7016110 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 478 147 231 514 450 236 31 68 571 152 163 329 51 35 293 561 56 444 316 90 258 475 354 427 41 347 167 34 171 297 105 426 613 185 73 305 18 580 603 508 401 157 560 455 408 172 388 28 17 245 102 96 357 29 49 32 149 5 261 387 399 309 78 346 599 63 202 343 62 33 89 155 42 342 496 301 23 539 556 83 86 140 117 395 88 82 206 487 349 141 48 588 415 164 497 525 108 197 85 597 93 7 10 19 549 107 77 310 256 383 101 13 495 370 456 150 289 423 397 97 538 238 58 3 6 470 445 452 248 512 95 71 103 159 177 273 446 128 119 114 210 22 139 60 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 0.36 13 0.33 14 0.28 15 0.57 16 0.25 17 0.66 19 0.55 2 -0.57 26 0.37 3 -0.65 33 0.36 34 0.36 35 0.4 36 0.5 37 0.4 38 0.4 39 0.4 4 -0.57 40 0.4 5 -0.73 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 3 4 17 anion 4 7 8 9 19 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 4 > <PUBCHEM_CONFORMER_ID> 006B0EAE00000001 > <PUBCHEM_MMFF94_ENERGY> 33.2105 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.013 > <PUBCHEM_SHAPE_FINGERPRINT> 10447042 23 17967807237111086814 11265709 11 18410859849832976469 11796584 16 17530962471603171411 12553582 1 18412824689896487951 12596602 18 17203606016936969251 12824470 246 17823412704135036584 12892183 10 17632295618938850491 13533116 47 18337962311354524643 13955234 65 17972047091534580477 14251764 30 17917157096059120334 14252887 29 18131354081193958398 14787075 74 18259983786554437906 14863182 85 18410583864020195166 17834072 32 9727338143733329175 18222031 100 18343868809670600327 20369508 70 18335424612072288229 20374829 77 17385720297099053463 20645477 70 18188484804716414799 20871998 22 18341332206053871764 231179 274 11167943575618058654 23557571 272 18337391526726530110 23559900 14 17531244019820822277 2838139 119 11167936931504417371 314194 84 18409449202316472343 3421961 26 18409449228070172585 5486654 2 18335708269351587558 57672749 33 18271799176781838832 59682541 35 18261949752442699840 633830 44 10737294566775726459 8863177 126 17823995635089157563 9841814 1 18410581716240543405 > <PUBCHEM_SHAPE_MULTIPOLES> 342.63 11.56 2.77 1.27 13.78 2.21 -0.03 -9.71 -2.78 -1.08 -0.2 -0.2 -0.02 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.359 > <PUBCHEM_SHAPE_VOLUME> 205 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064069 (Threonylarginine)
