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Showing structure for BMDB0000693 (Heparan sulfate)
53477715 -OEChem-12252223503D 64 65 0 1 0 0 0 0 0999 V2000 -3.7291 1.6973 -2.6893 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -4.4383 -0.4789 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0038 1.3058 0.3521 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 1.0463 -0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -1.4906 0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 0.2018 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 2.5750 0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 1.1186 -1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -0.7176 -1.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 0.0827 0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 3.4345 1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 -3.1778 -0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 0.9107 0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 -0.5778 3.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -1.8566 2.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 0.4731 -3.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 1.8551 -2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 2.8205 -3.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 -5.6967 -1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -4.6848 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -4.2093 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0015 0.3959 1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1049 0.8268 -1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2674 2.6971 0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 1.5095 0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 0.4578 0.1504 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0059 1.3806 -0.0473 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0705 -0.9427 -0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2861 0.7014 0.4576 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3570 1.3710 0.4111 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5174 2.0140 -0.3584 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7167 2.2959 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4340 -0.7131 -0.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0505 1.0890 1.4483 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7843 0.5104 2.0862 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0599 -1.9182 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -0.7742 2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -1.9576 -1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0370 0.3842 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 0.3721 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 1.6695 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -0.9049 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 0.6190 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 2.0906 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 2.9426 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5713 2.5870 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -1.2080 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7356 1.3870 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 1.2066 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 -1.5785 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -2.0380 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3706 2.4146 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 2.3375 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 3.6022 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 -2.1294 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -2.7833 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -1.9171 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2083 1.3834 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 -0.3430 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6058 0.2687 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1475 -1.4103 4.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 0.6442 -4.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -6.5621 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9621 0.4917 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 1 17 2 0 0 0 0 1 18 2 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 2 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 3 23 2 0 0 0 0 3 24 2 0 0 0 0 4 26 1 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 30 1 0 0 0 0 6 35 1 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 31 1 0 0 0 0 9 33 1 0 0 0 0 9 38 1 0 0 0 0 10 34 1 0 0 0 0 10 39 1 0 0 0 0 11 32 1 0 0 0 0 11 54 1 0 0 0 0 12 36 1 0 0 0 0 13 25 1 0 0 0 0 14 37 1 0 0 0 0 14 61 1 0 0 0 0 15 37 2 0 0 0 0 16 62 1 0 0 0 0 19 63 1 0 0 0 0 22 64 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 28 36 1 0 0 0 0 28 42 1 0 0 0 0 29 33 1 0 0 0 0 29 43 1 0 0 0 0 30 31 1 0 0 0 0 30 44 1 0 0 0 0 31 32 1 0 0 0 0 31 45 1 0 0 0 0 32 34 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 34 35 1 0 0 0 0 34 48 1 0 0 0 0 35 37 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 36 51 1 0 0 0 0 38 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477715 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 1.67 10 -0.56 11 -0.68 12 -0.46 13 -0.08 14 -0.65 15 -0.57 16 -0.68 17 -0.65 18 -0.65 19 -0.68 2 1.67 20 -0.65 21 -0.65 22 -0.68 23 -0.65 24 -0.65 25 -0.73 26 0.28 27 0.28 28 0.28 29 0.27 3 1.67 30 0.56 31 0.28 32 0.28 33 0.56 34 0.28 35 0.34 36 0.28 37 0.66 38 0.28 39 0.28 4 -0.56 5 -0.56 52 0.36 53 0.4 54 0.4 6 -0.56 61 0.5 62 0.5 63 0.5 64 0.5 7 -0.68 8 -0.46 9 -0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 26 1 10 acceptor 1 11 acceptor 1 11 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 23 acceptor 1 24 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 9 acceptor 3 14 15 37 anion 4 1 16 17 18 anion 4 2 19 20 21 anion 4 3 22 23 24 anion 6 5 26 27 28 29 33 rings 6 6 30 31 32 34 35 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 39 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 0330015300000001 > <PUBCHEM_MMFF94_ENERGY> 85.0465 > <PUBCHEM_FEATURE_SELFOVERLAP> 132.326 > <PUBCHEM_SHAPE_FINGERPRINT> 11007060 377 18131349709054095620 11991303 11 18334293210449938030 13583140 156 17676200290952201432 13911987 19 18339348700178829525 15183329 4 15554452869280821904 15219462 58 17979101317836240653 20505436 4 17345761772508156073 21033648 144 18115306670157807997 21033648 29 18341063925665230400 23559900 14 17025158410948621626 32027 91 17389654195147906122 5080951 261 18115855459667046386 59755656 520 18342454867855845486 6669772 16 18343299232878618678 6691757 9 18202556299079317346 > <PUBCHEM_SHAPE_MULTIPOLES> 685.91 14.78 5.02 2.86 27.98 9.08 0.73 -12.06 -1.58 -1.45 1.47 -5.41 -0.55 2.83 > <PUBCHEM_SHAPE_SELFOVERLAP> 1368.157 > <PUBCHEM_SHAPE_VOLUME> 404.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000693 (Heparan sulfate)
