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Showing structure for BMDB0011730 (Melezitose)
92817 -OEChem-09042100143D 66 68 0 1 0 0 0 0 0999 V2000 -1.2695 2.3829 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 0.8203 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 0.2156 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 0.2113 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 -0.5590 1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 4.0394 1.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 1.3563 3.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 -1.2757 2.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 1.2937 -1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -3.5036 0.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 -1.4006 -2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 3.7571 -2.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -3.3172 -1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -3.3787 -0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 0.6207 -3.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 -2.4043 3.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 1.7228 1.0931 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8288 1.5746 1.0654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9179 3.1416 0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3125 3.4390 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6432 0.5226 0.5386 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5674 0.1183 0.4392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5083 2.0940 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -1.1451 0.9305 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5395 0.2530 -0.6712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7324 -2.3986 0.2477 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2147 -1.0879 -1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0056 3.4881 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -2.2149 -1.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1790 -2.2034 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0277 -0.8934 -1.6582 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3027 -1.8128 0.9179 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1289 -0.6146 -3.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -2.8415 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 1.5379 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 3.2781 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 4.3721 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 1.3989 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 0.9461 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 2.0183 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 3.1535 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 -1.0688 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 0.2409 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 -2.6592 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 -1.0338 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 2.5261 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 4.2752 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 -2.2463 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.4284 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 -0.9115 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -1.7247 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 4.9381 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 -0.5266 -3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 -1.4000 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -3.8245 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -2.9274 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 1.7177 4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 -0.4642 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 2.1306 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -3.2949 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -1.4439 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 3.7760 -3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 -3.2769 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -3.2021 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 0.7805 -4.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 -3.0712 3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 52 1 0 0 0 0 7 23 1 0 0 0 0 7 57 1 0 0 0 0 8 24 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 28 1 0 0 0 0 12 62 1 0 0 0 0 13 29 1 0 0 0 0 13 63 1 0 0 0 0 14 30 1 0 0 0 0 14 64 1 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 28 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 32 34 1 0 0 0 0 32 51 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92817 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 16 12 11 6 22 21 3 18 15 17 7 23 20 14 9 8 5 19 2 4 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 0.28 18 0.56 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.56 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 4 -0.56 5 -0.56 52 0.4 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 1 17 18 19 20 rings 6 4 22 24 26 29 31 rings 6 5 21 25 27 30 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 14 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00016A9100000001 > <PUBCHEM_MMFF94_ENERGY> 109.0463 > <PUBCHEM_FEATURE_SELFOVERLAP> 152.473 > <PUBCHEM_SHAPE_FINGERPRINT> 12156800 1 13175082016417319533 12160290 23 18051404076606366081 12553582 1 18343300379212503170 12633257 1 14189309161185535799 12788726 201 18122334679794652369 13911987 19 17243888902085324580 14863182 85 17478334587498848016 15664445 248 16808397673703223431 17809404 112 17985796368148683470 17921350 177 17105958118749161166 20587220 17 17191830415239906547 20764821 26 16827860794134363862 22907989 373 18048041770170167436 238 59 17686320367435482599 25265897 201 15761293871996009863 26353 1 18187085082810949453 3027735 51 17692517928334612901 35225 105 18052821338483399727 513532 50 16111116892618333085 5845 1 11059429474638234377 6287921 2 17689726680212371031 > <PUBCHEM_SHAPE_MULTIPOLES> 605.8 6.03 5.17 3.29 2.61 2.05 -0.28 -5.59 -1.34 -0.59 0.01 -0.93 0.12 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1256.207 > <PUBCHEM_SHAPE_VOLUME> 341.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011730 (Melezitose)
