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Showing structure for BMDB0064035 (Prolyl-Arginine)
9814075 -OEChem-09042101473D 40 40 0 1 0 0 0 0 0999 V2000 -2.6361 0.3140 -1.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 2.7909 1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 3.9187 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -1.8891 0.5248 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 0.9416 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -0.7788 0.4816 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 -1.6522 -1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 -1.9614 1.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 -0.5762 0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5683 -0.8090 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 -2.3041 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5594 -2.8734 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 0.2675 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 1.8039 -0.5388 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8192 1.0545 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 0.4589 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 2.9460 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 -0.2331 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 -1.4186 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -0.1266 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 -0.5591 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 -0.2308 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -2.5073 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 -2.7153 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 -3.8663 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 -2.9355 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -1.9608 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 2.2468 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 0.7948 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 1.7462 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 0.2509 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -0.2614 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 1.2441 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 0.4933 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -1.0368 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 3.5377 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1544 -2.1695 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 -1.3200 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5067 -2.4644 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 -1.8717 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 36 1 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 27 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 18 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9814075 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 726 723 163 84 514 596 187 90 262 117 258 316 364 379 197 8 153 671 807 563 576 631 16 468 66 661 194 734 121 108 832 186 177 626 183 61 254 483 529 508 527 672 536 2 827 720 86 406 440 224 561 222 89 462 477 814 189 775 31 69 698 613 25 654 22 485 139 494 286 109 628 310 545 496 50 174 173 396 330 6 674 70 9 457 123 487 7 706 413 376 338 59 658 337 26 282 118 334 164 55 208 289 252 420 172 35 116 722 718 686 215 384 274 287 29 93 141 127 640 394 107 507 727 54 373 34 460 10 410 102 23 210 548 793 58 38 566 82 409 3 448 45 13 246 68 41 92 11 106 795 583 297 237 385 200 517 15 42 336 21 511 14 19 326 49 145 361 343 419 582 30 372 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 12 0.27 13 0.57 14 0.36 17 0.66 18 0.25 19 0.55 2 -0.65 27 0.36 29 0.37 3 -0.57 36 0.5 37 0.4 38 0.4 39 0.4 4 -0.9 40 0.4 5 -0.73 6 -0.7 7 -0.85 8 -0.85 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 7 donor 1 8 donor 3 2 3 17 anion 4 6 7 8 19 cation 5 4 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0095C03B00000001 > <PUBCHEM_MMFF94_ENERGY> 32.3131 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.936 > <PUBCHEM_SHAPE_FINGERPRINT> 11056379 131 18194693562168498612 11265709 11 18410864247647294681 12107183 9 18341629105191605097 12363563 72 18411990169145024918 12523318 42 18191566576916231106 12596602 18 14836115559417142342 12633257 1 18198645365899096883 12969540 37 17974568305745092222 13533116 47 18052820536237475611 13631057 29 18335700508319485202 13955234 65 17835808869268842377 14251731 5 18336266837604981907 14251740 79 17895474734853342346 14866123 147 18337956680441123769 15352361 1 18408886252094006130 20403669 9 18409452487671223726 20600515 1 18129675092594988689 20645477 70 18049153664752841519 20681677 274 18411130317304457920 20832881 197 18335424599525133067 21650355 55 18340489945893161144 23403322 49 18333448746495828359 23559900 14 18264199395982341909 238078 22 18335425638559013284 3004659 81 18113339717323854566 3421961 26 18267866262174827313 5486654 36 18335154115274839547 77188 2 18411982489765280536 7970288 3 18410009935945930258 81228 2 17913785928641237125 88748 71 18116160054886046547 > <PUBCHEM_SHAPE_MULTIPOLES> 348.5 10.86 3.84 1.11 9.07 2.6 -0.06 -13.85 0.32 0.12 1.09 0.22 0.2 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 692.979 > <PUBCHEM_SHAPE_VOLUME> 205.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064035 (Prolyl-Arginine)
