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Showing structure for BMDB0002053 (Histidylproline diketopiperazine)
65137 -OEChem-09032120153D 34 36 0 1 0 0 0 0 0999 V2000 0.5944 1.4947 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 -2.7416 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 0.6488 -0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -1.8171 -0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 0.5587 -0.7806 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 0.3594 1.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -0.4205 0.5648 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6958 -0.2979 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 1.9965 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1737 1.1249 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 2.0329 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -0.8138 -0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1128 0.5480 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 -1.7625 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -1.0424 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -0.3578 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 -0.4806 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6386 0.9703 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 -0.3934 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1099 -0.9609 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 -0.6443 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 2.5785 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 2.4704 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 1.4615 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2676 1.1628 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 1.7096 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 3.0601 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -0.8732 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -2.7012 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -0.7162 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -2.1150 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 0.8854 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 -1.1193 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 1.7122 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65137 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 3 8 16 10 19 6 11 2 14 5 20 18 17 15 4 21 7 9 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 12 0.36 13 0.57 14 0.57 15 0.18 16 -0.33 17 0.08 18 0.04 2 -0.57 29 0.37 3 -0.66 32 0.27 33 0.15 34 0.15 4 -0.73 5 0.03 6 -0.57 7 0.36 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 5 6 18 cation 5 5 6 16 17 18 rings 6 3 4 7 12 13 14 rings 6 3 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0000FE7100000001 > <PUBCHEM_MMFF94_ENERGY> 40.7285 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.622 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18341879802406578250 11132069 177 18410295795861684300 11265709 11 18052818345519636415 11543360 7 15338825448411263013 12173636 292 18339922589535026181 12251169 10 18334575746072320388 12382932 28 18412266120841096550 12390115 104 18128837256360733033 12403259 415 18267031544134612885 12403814 3 17748824107661027645 12500047 106 18343298167251435826 12670545 47 18131625712031715152 12670546 177 10952044576632337314 12892183 10 17603874360110275881 13140716 1 18193003827365545587 13214271 11 18272367607065550382 13544592 145 18128832845397444438 13583140 156 17022900142697995189 13675066 3 17458346295065684090 14178342 30 18408323319394527946 14341114 328 18041276660382769312 14420673 8 18046622305608388386 15375358 24 18343302535259556157 15375462 189 17822005432715697008 16945 1 18336559256590840647 1813 80 16515970247062486790 18186145 218 17986403199703255492 19050596 39 18114179761513574784 19784866 170 18408891719903469374 19862831 5 12535343485061224348 200 152 13695869233354897737 204376 136 18341050718550721265 20510252 161 18271530788733730137 20645477 56 18412548690865662629 20645477 70 16486702381217437222 21501502 16 18191593153462026669 21637258 2 15141254290553791689 22079108 93 17989212517091139441 22182313 1 18192729851607494623 23402539 116 18341043104059288351 23403322 49 8286201651737162112 23419403 2 17761740229650367877 23557571 272 18129678489808001558 23559900 14 18272380724449632046 2748010 2 17975992968315078319 495365 180 17345748586768724870 5104073 3 18193286195853677529 58807428 26 18263089825240537187 633830 44 17771909320775288469 69090 78 18412262805384832935 7097593 13 18042389245801525178 90316 7 17749387018680408932 9862522 239 18042396942261613253 > <PUBCHEM_SHAPE_MULTIPOLES> 338.77 8.72 2.17 0.96 5.35 0.6 -0.14 -3.16 -2.49 -2.15 0.31 0.52 -0.05 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 725.098 > <PUBCHEM_SHAPE_VOLUME> 186.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002053 (Histidylproline diketopiperazine)
