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Showing structure for BMDB0006566 (Lacto-N-tetraose)
5279514 -OEChem-12272223323D 93 96 0 1 0 0 0 0 0999 V2000 0.0857 -0.5911 -1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -2.3524 -0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6554 0.0429 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 -1.3229 -0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 0.9363 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0230 0.0435 0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 -2.4739 0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 1.5734 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -2.4366 -1.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5628 1.8955 1.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 2.3962 -1.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -0.9377 -1.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6611 2.6651 -0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 -4.8998 0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8429 0.2890 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2422 0.3309 -1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 -3.8903 1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8445 1.5911 1.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 3.5570 2.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2150 -0.2990 3.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 2.0668 -2.7698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 1.2825 -0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -0.5824 -0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2599 -0.1180 -0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2468 -0.7681 -0.2444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0977 -0.9649 -0.3464 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7565 -2.1010 -0.3888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2878 0.2847 -0.6238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8032 -2.1808 -0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5110 -2.8124 0.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6165 0.0129 0.0850 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1358 -2.3124 0.3205 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4641 0.8497 -0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8502 0.7506 0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5639 1.4840 -1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8821 0.3795 -0.8678 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5618 2.2401 -0.1385 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2542 2.0381 0.9198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5829 -4.3242 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0569 1.3632 1.0123 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8600 0.7831 1.7738 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3004 0.4090 -0.2982 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7845 -3.6759 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 1.7005 0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3018 2.3655 2.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 2.2533 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2861 -0.1677 2.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 3.6270 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 -0.2952 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 -0.2301 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -0.6097 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 -0.7769 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -2.3796 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 0.3187 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -2.9245 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 -2.6126 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 0.1797 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -2.1471 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 1.6297 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -0.0593 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0763 0.7257 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 1.5554 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 1.0389 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 3.1464 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 2.8909 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -4.5811 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 -4.7532 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7057 1.9499 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2610 1.5968 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 -0.4644 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -4.4780 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -3.7336 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5946 2.5667 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7407 -2.2499 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 1.5669 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -3.3862 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 1.5707 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 2.5201 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1439 0.2308 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5273 -1.1632 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 3.0739 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 -1.5477 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2833 3.1335 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2887 -0.1424 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -5.8605 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1023 1.0977 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -4.7647 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 4.3299 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 3.6123 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 3.9568 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1678 2.4961 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 3.7444 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5096 -0.9057 4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 2 30 1 0 0 0 0 3 23 1 0 0 0 0 3 33 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 33 1 0 0 0 0 6 41 1 0 0 0 0 7 27 1 0 0 0 0 7 74 1 0 0 0 0 8 28 1 0 0 0 0 8 75 1 0 0 0 0 9 29 1 0 0 0 0 9 76 1 0 0 0 0 10 38 1 0 0 0 0 10 44 1 0 0 0 0 11 35 1 0 0 0 0 11 81 1 0 0 0 0 12 36 1 0 0 0 0 12 82 1 0 0 0 0 13 37 1 0 0 0 0 13 83 1 0 0 0 0 14 39 1 0 0 0 0 14 85 1 0 0 0 0 15 40 1 0 0 0 0 15 84 1 0 0 0 0 16 42 1 0 0 0 0 16 86 1 0 0 0 0 17 43 1 0 0 0 0 17 87 1 0 0 0 0 18 44 1 0 0 0 0 18 91 1 0 0 0 0 19 45 1 0 0 0 0 19 92 1 0 0 0 0 20 47 1 0 0 0 0 20 93 1 0 0 0 0 21 46 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 39 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 43 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 36 42 1 0 0 0 0 36 63 1 0 0 0 0 37 40 1 0 0 0 0 37 64 1 0 0 0 0 38 45 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 47 1 0 0 0 0 41 69 1 0 0 0 0 42 44 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 44 73 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 46 48 1 0 0 0 0 47 79 1 0 0 0 0 47 80 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5279514 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 2 6 8 16 18 7 20 15 13 14 19 12 10 9 3 11 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 62 1 -0.56 10 -0.56 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.68 2 -0.56 20 -0.68 21 -0.57 22 -0.73 23 0.28 24 0.3 25 0.28 26 0.56 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.56 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 0.28 41 0.28 42 0.28 43 0.28 44 0.56 45 0.28 46 0.57 47 0.28 48 0.06 5 -0.56 6 -0.56 62 0.37 7 -0.68 74 0.4 75 0.4 76 0.4 8 -0.68 81 0.4 82 0.4 83 0.4 84 0.4 85 0.4 86 0.4 87 0.4 9 -0.68 91 0.4 92 0.4 93 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 16.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 39 1 1 acceptor 1 10 acceptor 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 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 acceptor 1 19 donor 1 2 acceptor 1 20 acceptor 1 20 donor 1 21 acceptor 1 22 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 10 34 36 38 42 44 rings 6 2 23 24 26 27 30 rings 6 4 25 28 29 31 32 rings 6 6 33 35 37 40 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 48 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00508F1A00000001 > <PUBCHEM_MMFF94_ENERGY> 139.0429 > <PUBCHEM_FEATURE_SELFOVERLAP> 198.271 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186522086160954819 10290309 65 18116421562232256911 11007060 377 18411416246315339091 11135926 11 18335132107546079150 12098696 120 18411703167093751124 13811026 1 18040719121950834811 14394314 77 18411418406240842293 1577012 14 18342731902042523063 16112460 7 18340775827653549587 18603816 31 13984955060783933689 19315958 150 18411421682957595119 2026 5 10737271442893825176 24771293 8 18411419506195094973 397638 26 18411135874406466056 4093350 32 17775569711095828806 4169191 19 18060702771624052329 44280117 145 17915455223594401014 6086070 43 17203038673258254371 9896288 288 18116997882398850211 > <PUBCHEM_SHAPE_MULTIPOLES> 859.58 29.06 4.66 2.03 14.21 4.03 -1.38 -21.3 -9.57 0.29 -0.32 -2.21 -1.25 3.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 1779.438 > <PUBCHEM_SHAPE_VOLUME> 478.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006566 (Lacto-N-tetraose)
