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Showing structure for BMDB0012300 (UDP-4-dehydro-6-deoxy-D-glucose)
440219 -OEChem-10221922053D 57 59 0 1 0 0 0 0 0999 V2000 -0.7298 3.5707 -0.3180 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.6273 2.1192 1.3995 P 0 0 1 0 0 0 0 0 0 0 0 0 2.7289 1.2835 -1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 -0.1933 -4.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -2.2163 -2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 2.9460 -1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 -0.6647 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 0.5402 1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -1.4050 1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 2.2851 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 -4.0267 0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -1.7710 -0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -3.9572 -0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 3.8763 -1.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 4.7316 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8505 2.3858 0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6328 3.0025 2.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 -0.7209 4.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -0.2547 0.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -1.2474 1.9988 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 -0.1457 -3.0318 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1048 -0.9758 -1.8788 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6173 1.2623 -2.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1671 -0.0636 -1.2903 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3555 1.6292 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 -1.6875 1.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7047 -0.4011 0.6495 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1097 -2.7967 0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3294 -1.1357 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 0.4261 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 -1.5479 -0.8689 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5122 -2.8812 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 0.3095 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 -1.6848 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 -0.5908 2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 -0.4696 -3.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -1.1704 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 2.0242 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 -0.2010 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 1.5913 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 0.9347 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 0.3819 -4.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 -2.6524 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -2.0166 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.0178 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -2.6089 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 1.0913 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5631 -1.1390 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -1.8753 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 0.8564 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 -2.3467 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 -2.0875 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 -0.7053 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -1.0884 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 -4.6999 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 3.1478 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 3.3104 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 42 1 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 25 1 0 0 0 0 7 27 1 0 0 0 0 7 31 1 0 0 0 0 8 27 1 0 0 0 0 9 26 1 0 0 0 0 9 54 1 0 0 0 0 11 28 1 0 0 0 0 11 55 1 0 0 0 0 12 29 2 0 0 0 0 13 32 2 0 0 0 0 14 56 1 0 0 0 0 16 57 1 0 0 0 0 18 35 2 0 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 29 1 0 0 0 0 20 35 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 30 33 2 0 0 0 0 30 47 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 48 1 0 0 0 0 33 35 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440219 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 75 21 34 52 20 102 63 10 74 85 111 41 17 58 91 78 24 108 92 86 76 90 14 68 44 73 42 49 66 53 107 47 69 36 65 18 38 82 5 79 87 28 16 93 57 51 56 54 60 110 25 105 50 104 35 27 23 45 48 19 61 11 33 88 84 37 83 103 96 98 55 70 2 43 100 46 80 26 67 62 40 71 39 101 109 99 6 106 64 77 95 15 113 94 97 31 13 72 114 22 9 4 32 8 30 59 81 112 7 12 89 29 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 1.51 10 -0.54 11 -0.68 12 -0.57 13 -0.57 14 -0.77 15 -0.7 16 -0.77 17 -0.7 18 -0.57 19 -0.47 2 1.51 20 -0.49 21 0.28 22 0.28 23 0.28 24 0.58 25 0.28 26 0.28 27 0.56 28 0.34 29 0.69 3 -0.56 30 -0.04 31 0.34 32 0.45 33 -0.14 35 0.62 4 -0.68 42 0.4 43 0.4 47 0.15 49 0.37 5 -0.68 50 0.15 54 0.4 55 0.4 56 0.5 57 0.5 6 -0.55 7 -0.56 8 -0.55 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 20 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 9 acceptor 1 9 donor 5 3 21 22 23 24 rings 6 19 20 29 30 33 35 rings 6 7 26 27 28 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 21 > <PUBCHEM_CONFORMER_ID> 0006B79B00000001 > <PUBCHEM_MMFF94_ENERGY> 39.9329 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.643 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 16534550193373696143 11427363 43 16879040015222620401 11513181 2 18048028576094385434 11578080 2 17345497936466219112 11828532 37 18124860499472005383 12166972 35 17604138311705379659 12788726 201 18261689098539239565 13583140 156 16701739332979844166 14068700 675 17968639580551006906 14114206 34 17680182760553809749 14674994 50 17099990085560410164 150020 26 17328891797688047171 15484559 13 15241441042515722967 19026451 147 17979362189269380519 19319366 153 16665197179979644564 20600515 1 18268689771083434249 20764821 26 18337403629849295245 21133410 90 17828721236695450445 23557571 272 18202563973484287451 345986 75 17677870427486936914 35225 105 18119800322820307888 4066623 53 18047160194690433725 4394409 98 18116693181002828319 > <PUBCHEM_SHAPE_MULTIPOLES> 624.11 9.38 4.93 3.55 1.71 3.34 0.16 -7.45 -1.77 5.49 -0.05 -4.76 -0.01 -1.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1277.637 > <PUBCHEM_SHAPE_VOLUME> 361.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012300 (UDP-4-dehydro-6-deoxy-D-glucose)
