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Showing structure for BMDB0012301 (UDP-D-apiose)
25202307 -OEChem-09042100303D 56 58 0 1 0 0 0 0 0999 V2000 2.6776 1.9808 -1.4079 P 0 0 1 0 0 0 0 0 0 0 0 0 0.5764 3.6854 -0.2519 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.0619 1.4312 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 -0.2700 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 1.1457 3.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 -1.4113 2.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 -1.9605 2.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 0.3828 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 -1.7807 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 3.2181 0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 -4.3088 2.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 2.2877 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 2.6256 -0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 -2.3140 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 4.1231 1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 2.4882 -2.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 4.7139 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 -2.7549 -3.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -0.7100 -0.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -2.5322 -2.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 0.9361 2.5808 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6804 -0.3572 1.7953 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4884 1.9774 1.4964 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3541 0.0393 0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1259 -2.3202 1.0825 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4187 -1.6605 -0.0864 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8838 -0.2161 0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4743 -1.6206 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 2.2490 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -3.8342 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -1.8790 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -0.2860 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 -0.9193 -2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 -2.1487 -2.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 0.9674 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 -0.6555 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 2.9196 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -0.0716 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -2.0843 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 0.3534 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 -1.5760 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 -2.0687 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 1.3445 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 2.6415 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 -4.1593 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 -4.2873 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 2.0018 3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -2.1781 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -2.3634 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -2.7281 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 0.6113 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -5.2775 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 -3.3748 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 -0.5592 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 3.5952 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 3.4643 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 16 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 15 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 27 1 0 0 0 0 4 28 1 0 0 0 0 5 21 1 0 0 0 0 5 47 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 25 1 0 0 0 0 7 49 1 0 0 0 0 8 27 1 0 0 0 0 9 26 1 0 0 0 0 9 50 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 52 1 0 0 0 0 13 55 1 0 0 0 0 14 31 2 0 0 0 0 15 56 1 0 0 0 0 18 34 2 0 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 31 1 0 0 0 0 20 34 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 29 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 32 33 2 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25202307 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 44 88 84 22 77 85 70 39 72 63 74 9 61 38 66 71 80 23 24 57 20 10 6 47 87 34 73 45 65 50 46 8 12 78 19 83 26 43 28 35 13 64 25 32 42 36 37 1 14 49 82 40 67 54 33 58 75 68 5 56 51 11 31 7 81 41 30 53 17 29 18 21 62 69 16 86 27 15 48 76 52 79 55 4 60 3 59 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 1.51 10 -0.55 11 -0.68 12 -0.54 13 -0.77 14 -0.57 15 -0.77 16 -0.7 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 0.28 29 0.28 3 -0.56 30 0.28 31 0.69 32 -0.04 33 -0.14 34 0.62 4 -0.56 47 0.4 48 0.4 49 0.4 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.37 54 0.15 55 0.5 56 0.5 6 -0.68 7 -0.68 8 -0.55 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 22 1 11 acceptor 1 11 donor 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 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 1 9 donor 5 3 21 22 23 24 rings 5 4 25 26 27 28 rings 6 19 20 31 32 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 3 > <PUBCHEM_CONFORMER_ID> 01808E8300000002 > <PUBCHEM_MMFF94_ENERGY> 51.0959 > <PUBCHEM_FEATURE_SELFOVERLAP> 111.725 > <PUBCHEM_SHAPE_FINGERPRINT> 10721379 63 16405301399439367191 11427363 43 17837728358529581791 12539773 59 17915485919814933425 12655387 17 17609247592643878761 12717326 25 16122145935460565310 12788726 201 17773318039983800359 13583140 156 18189918567868673433 13965767 371 17700145300167237691 15297060 5 16772140006055273299 15403338 16 18042424468764587473 19315092 285 17838025445739190031 19319366 153 18046939187640995356 20764821 26 17545601609585085002 23598288 3 18265626389548743317 238 59 17827066608912827037 238918 7 16901299374850527542 35225 105 16818238998234474592 463206 1 17338715298558674325 469060 322 17908940514616180016 484985 159 16159055419100291978 57527585 103 16824191217179484020 66674814 147 17545298127328344192 > <PUBCHEM_SHAPE_MULTIPOLES> 603.53 8.29 5.7 3.24 2.48 3.26 -0.89 -5.6 3.71 3.41 -0.97 -2.1 -1.66 -5.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1235.964 > <PUBCHEM_SHAPE_VOLUME> 350.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012301 (UDP-D-apiose)
