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Showing structure for BMDB0006568 (Lewis X trisaccharide)
3035680 -OEChem-09032121193D 71 72 0 1 0 0 0 0 0999 V2000 -1.6915 1.1917 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 0.1038 -0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -0.9996 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -2.2381 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 1.8199 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2889 0.1413 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 -0.1763 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 -1.3907 -2.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -1.9635 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -3.9923 0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 1.1627 2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 -3.8809 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 2.5632 4.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 1.3766 -3.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 4.9507 -1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 2.8471 -0.4548 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 0.7483 0.6906 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5111 0.6981 -0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6797 0.1849 0.4687 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0234 0.7339 -0.0159 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9840 -1.1186 -0.8603 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1023 -0.3471 0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4860 -1.3317 -1.0729 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6349 -1.6273 -0.6512 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1849 -1.6201 0.2554 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2778 -2.0580 -0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4821 -2.7590 1.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9777 -2.4769 1.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0834 1.6600 1.8310 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8101 2.0575 -1.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7168 -3.2860 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -3.6405 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 1.7310 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 1.8989 -2.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 4.2323 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 4.8046 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 -0.2709 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 0.0848 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 -0.0328 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 1.1400 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -1.0731 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 -0.5601 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -2.1712 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 -2.4130 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -0.7122 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 -2.2716 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -2.8829 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8169 -1.5906 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 2.6845 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 2.6394 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 -4.0320 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -3.0249 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -4.5162 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 -3.9240 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 -3.3586 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 0.7397 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 2.1558 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 2.3549 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 1.4822 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9535 -0.5673 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 -0.0295 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3784 -2.2508 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 2.2545 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9593 -2.1549 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -3.9736 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 1.7676 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -4.6574 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 2.5844 4.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 4.5886 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 4.3659 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 5.8876 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 20 1 0 0 0 0 5 59 1 0 0 0 0 6 22 1 0 0 0 0 6 60 1 0 0 0 0 7 23 1 0 0 0 0 7 61 1 0 0 0 0 8 24 1 0 0 0 0 8 62 1 0 0 0 0 9 25 1 0 0 0 0 9 64 1 0 0 0 0 10 27 1 0 0 0 0 10 65 1 0 0 0 0 11 29 1 0 0 0 0 11 66 1 0 0 0 0 12 31 1 0 0 0 0 12 67 1 0 0 0 0 13 33 1 0 0 0 0 13 68 1 0 0 0 0 14 34 2 0 0 0 0 15 35 2 0 0 0 0 16 30 1 0 0 0 0 16 35 1 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 37 1 0 0 0 0 18 30 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 31 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 32 1 0 0 0 0 28 48 1 0 0 0 0 29 33 1 0 0 0 0 29 49 1 0 0 0 0 30 34 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3035680 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 31 19 1 28 20 13 24 27 17 4 29 6 15 5 18 12 10 25 23 9 16 22 26 30 21 8 32 7 3 14 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.57 15 -0.57 16 -0.73 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.56 22 0.28 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 0.36 31 0.28 33 0.28 34 0.45 35 0.57 36 0.06 4 -0.56 5 -0.68 58 0.37 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.06 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 27 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 15 acceptor 1 16 donor 1 2 acceptor 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 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 19 20 22 24 26 rings 6 4 21 23 25 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 4 > <PUBCHEM_CONFORMER_ID> 002E522000000002 > <PUBCHEM_MMFF94_ENERGY> 101.3366 > <PUBCHEM_FEATURE_SELFOVERLAP> 137.206 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 18193532511870081784 12156800 1 15946196629341011315 12166972 35 18342173350161778451 12788726 201 17987523602432131619 13004483 165 18045778979598052634 13911987 19 17460913672508827606 14068700 675 18272930492589057472 14394314 77 18265053526805333416 144659 178 18340761645487305321 15439362 3 18189619525890699396 161222 10 17628105319832421249 20600515 1 18128820741878520837 20764821 26 16103045789827840271 23419403 2 17766793417265978850 23559900 14 18270952553308018401 3380486 77 18199485276628846177 3493558 16 18195526128678121680 46194498 28 17095528426473574743 463206 1 18260556597431290330 9981440 41 17759239991590215553 > <PUBCHEM_SHAPE_MULTIPOLES> 647.84 9.22 6.01 2.52 9.18 2.41 -1.02 -5.11 2.4 -6.1 -0.69 -0.47 2.05 -1.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 1316.021 > <PUBCHEM_SHAPE_VOLUME> 369.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006568 (Lewis X trisaccharide)
