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Showing structure for BMDB0063968 (Leucylleucine)
76807 -OEChem-12272223003D 41 40 0 1 0 0 0 0 0999 V2000 -0.2077 -0.5245 -1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -2.6262 0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -2.6738 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -0.0314 0.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 1.7370 -1.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 0.2697 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -0.5365 -0.0322 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8170 -0.4023 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 1.8060 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 0.5579 -0.2352 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1475 0.1639 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -0.0683 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 2.1512 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 2.4797 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 0.5589 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 -0.8260 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -2.0354 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 0.0493 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 -0.1077 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 -0.4216 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -1.3305 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -0.6968 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 2.2014 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 0.8827 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 1.0587 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 0.2312 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 3.2319 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 1.8581 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1276 1.6606 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 3.5506 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 2.0771 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 2.4153 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 0.8314 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 1.4320 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 -0.2642 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 -1.7407 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2412 -0.3878 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -1.1061 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 2.3774 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 2.2524 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -3.5948 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 41 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76807 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 25 72 64 86 88 37 57 31 36 78 13 23 62 68 45 77 42 80 24 46 69 59 28 40 34 8 48 75 49 35 87 63 83 70 82 27 11 15 10 74 14 52 43 20 79 33 76 18 7 38 65 84 39 73 4 61 17 55 21 9 30 16 47 32 12 50 81 22 66 5 85 60 44 56 26 3 67 41 1 71 51 29 6 19 53 54 58 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.33 12 0.57 17 0.66 2 -0.65 26 0.37 3 -0.57 39 0.36 4 -0.73 40 0.36 41 0.5 5 -0.99 7 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 11 15 16 hydrophobe 3 2 3 17 anion 3 9 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00012C0700000002 > <PUBCHEM_MMFF94_ENERGY> 27.1667 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.731 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18261680345490621313 10980938 120 18412821404272847192 11615757 297 18202846565115636801 12251169 10 18201717366805506687 12633257 1 18335414664527481362 13533116 47 18412827993480647259 14252887 29 17967538982264661857 14289901 80 18408603656494509953 15295992 7 18055344997448869712 15375358 24 17530959211822869635 15375462 6 18408318874134499117 18785283 64 18261391178876225848 201361 129 18343302591067666376 20339313 130 18058165025598725206 20539784 86 18410853244199356698 20559304 39 18271802402523466840 20645477 70 18334564725286504751 20671657 1 18201435904502662440 20681677 76 18263914463193110741 21041028 32 18199463256357555536 21524375 3 18269548515497847124 21864079 5 16559026095560644097 22854114 111 18343013432563625400 23557571 272 16660634125209010807 23559900 14 18114173082554677437 23566358 27 18410574011238351206 23598291 2 17988914570265963215 251288 83 17821727268815873561 2637199 183 17703522089534209116 31174 14 18411695469895373077 312423 11 18201445735772506145 3286 77 17969497122053122930 44154327 71 18042405909931826612 458136 41 18335710480800620426 474 4 18268428116906553760 49207404 50 18261957443853452881 6049 1 18115581539548560317 633830 44 18057607757512932212 6442390 28 18122066669877979410 7364860 26 18413103944670388206 81228 2 17182762807147949714 8272917 22 18411985753928973097 9882013 296 18271809051348995253 > <PUBCHEM_SHAPE_MULTIPOLES> 322.28 8.53 2.65 1.24 9.9 0.9 -0.09 -0.81 1.63 -3.61 0.35 0.31 -0.37 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 612.507 > <PUBCHEM_SHAPE_VOLUME> 199 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063968 (Leucylleucine)
