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Showing structure for BMDB0064147 (Valylthreonine)
156908028 -OEChem-12282218503D 33 32 0 1 0 0 0 0 0999 V2000 -3.3846 1.3062 0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 1.3586 1.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 -2.1457 -0.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -1.5331 0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 0.0535 -0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 1.8006 -0.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -0.6970 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 0.5587 -0.6750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3534 0.0547 0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0418 0.7141 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 1.2398 -0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6347 -0.6467 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 -1.9819 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 1.1866 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -1.2686 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 -0.7500 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 0.4503 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 0.1244 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 2.1752 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -0.4341 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -0.6489 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 0.2438 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -1.5201 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 -2.0859 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 -2.8574 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 -2.0204 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 2.5684 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 1.7234 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 0.3241 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 1.1444 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 2.0751 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 1.4011 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -2.9860 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 32 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156908028 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 54 53 71 9 74 77 36 59 62 64 80 30 63 15 47 44 45 60 52 70 33 21 38 50 20 76 32 55 48 14 81 83 79 78 65 28 13 57 67 66 10 56 84 75 22 35 23 68 25 69 2 72 27 37 58 31 42 85 46 82 7 6 51 16 34 61 12 41 73 24 8 49 17 3 19 43 18 4 40 5 29 26 39 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 10 0.57 11 0.28 15 0.66 2 -0.57 20 0.37 27 0.36 28 0.36 3 -0.65 32 0.4 33 0.5 4 -0.57 5 -0.73 6 -0.99 8 0.33 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 15 anion 3 7 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 095A39FC00000001 > <PUBCHEM_MMFF94_ENERGY> 20.5856 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.81 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18270963440633492920 10922523 26 18334014969155904238 11987891 36 18411985788500065294 12138202 97 18336536166767315333 12173636 292 18341900684068332165 12382932 28 18272366439114215530 124424 183 18342730780691723688 12500047 106 18342732988399742538 12553582 1 18126006215550427543 12932764 1 17988363800760652032 13296908 3 18201726141270874086 13380535 21 18410303522534353421 14115302 16 18341055129376866560 14144814 61 18412549829084724192 14178342 30 18341887515492322496 14648413 74 18410291440876038208 15219456 202 18411420634922277612 15279308 100 18116709621261807501 16945 1 18190462653734679236 17990270 104 18410299107756502438 18186145 218 18334018272270773268 18511873 20 18336828572240595826 18522853 266 18410859854001115972 18619055 16 18412547587280743644 19422 9 18187088381313625194 20279233 1 18060692897035257290 20645477 56 18333447634183948157 20645477 70 18409165549538180599 21069387 34 17559944442284739334 21501502 16 18409450322996448796 21524375 3 18268143159439125713 22802520 49 18407757032192949925 23402539 116 18200018557048400597 23463225 33 18410015420496996962 23559900 14 18272932683950955522 2748010 2 18271253702881429503 31174 14 17700977910027285033 3248919 1 18342735204497599572 58051976 100 18333737909395186743 6333449 129 18410572886045985877 69090 78 18410570661326831567 74978 22 18409165493676881068 81228 2 18191576665731111875 93112 12 18335140873384289372 9709674 26 18410862070104579071 > <PUBCHEM_SHAPE_MULTIPOLES> 275.25 6.36 2.08 1.11 0.75 0.58 0.02 0 -0.36 -0.31 0.25 -0.09 -0.2 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 529.29 > <PUBCHEM_SHAPE_VOLUME> 166.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064147 (Valylthreonine)
