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Showing structure for BMDB0064112 (Tyrosyl-Asparagine)
18218251 -OEChem-09042101513D 38 38 0 1 0 0 0 0 0999 V2000 -1.0365 1.2794 1.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -2.5415 2.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -2.3142 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 0.8631 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -2.0836 -1.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 0.2373 -0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 3.5027 0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -0.2906 -2.5277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 2.1708 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5280 2.1588 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -0.7961 0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8020 1.2044 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 1.0228 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -1.2517 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -0.1909 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 1.2173 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 -1.9387 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -0.1182 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -1.2396 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 0.1685 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -1.0600 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 1.9276 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 2.1198 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 3.0981 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 -0.3762 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 0.1993 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 -2.0036 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6637 -1.7345 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 3.5249 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 4.1871 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.3406 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 2.1694 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -2.1942 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 0.3211 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 0.4054 -3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1444 -1.1115 -3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -3.2906 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -1.7844 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 37 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18218251 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 92 459 106 277 108 506 43 51 221 300 223 562 60 591 303 138 464 91 326 286 345 504 614 87 34 508 48 306 245 377 349 600 341 23 234 101 488 385 127 97 76 635 563 36 1 550 103 180 195 135 531 628 190 58 17 44 66 458 27 6 73 45 251 78 465 262 167 433 10 193 625 70 150 288 270 21 352 543 120 53 16 33 28 457 163 178 83 69 49 19 356 597 638 430 62 558 14 468 15 624 4 100 117 447 38 95 132 158 599 329 419 32 294 616 283 40 88 402 5 213 104 123 372 13 590 9 146 37 57 31 52 168 218 298 320 444 316 615 364 582 258 344 523 215 229 67 22 2 50 589 276 65 211 339 611 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 10 0.14 11 0.36 12 0.57 13 -0.14 14 0.06 15 -0.15 16 -0.15 17 0.66 18 0.57 19 -0.15 2 -0.65 20 -0.15 21 0.08 26 0.37 29 0.36 3 -0.57 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.37 37 0.5 38 0.45 4 -0.57 5 -0.53 6 -0.73 7 -0.99 8 -0.8 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 2 3 17 anion 6 13 15 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0115FD0B00000008 > <PUBCHEM_MMFF94_ENERGY> 41.9998 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.881 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 18048354182592981067 12363563 72 18131636681610154804 12553582 1 18338530680897212672 12788726 201 18339644417209149312 12892183 10 12895081678283854260 14251757 17 18264202681205036195 15163728 17 16589412091805739191 15375358 24 18196922477985201480 16752209 62 18263918852290945528 17357779 13 18272938215130399982 18186145 218 18261944219981301749 192875 21 18190166915483165930 19862831 5 18260267447352906662 20626108 58 15696858436685930501 20645477 70 18128254682374253348 20871999 31 18337959991423435644 21069387 34 17916864746156221845 21634736 98 18263383494024844854 22182313 1 18192713572953436257 23526113 38 18267577095233241675 23559900 14 18337390556412496448 238 59 17404559560619337327 2748010 2 18193557998052314704 2838139 119 15793723251077913908 3027735 51 18196088837564877831 3286 77 16487248868265969162 46194498 28 17388547278532125429 5161694 15 18261103123487339501 6442390 28 10665235804185382176 81228 2 18412544284356526168 960060 61 18340763827293547716 9709674 26 18193832880338784059 > <PUBCHEM_SHAPE_MULTIPOLES> 387.88 8.49 2.95 1.65 0.27 0.86 0.23 -3.31 5.59 -0.38 -0.9 1.21 -0.4 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 797.735 > <PUBCHEM_SHAPE_VOLUME> 221.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064112 (Tyrosyl-Asparagine)
