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Showing structure for BMDB0063854 (Glutaminylhydroxyproline)
156908026 -OEChem-12272223423D 35 35 0 1 0 0 0 0 0999 V2000 -3.4753 -1.1684 2.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -0.3531 -2.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 2.4377 -1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.2040 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 0.3484 0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -0.4951 -0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -2.9298 -1.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 1.9697 1.4286 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 0.2880 -0.7447 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3592 -0.0024 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 -0.3164 1.5273 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3848 -1.0081 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -0.8061 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -1.7527 -0.3357 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7828 1.7274 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.1204 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 0.1687 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 0.8087 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -0.0028 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 0.8246 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -0.8788 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 0.6039 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 -0.7701 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 -2.0966 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -2.0809 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -0.8970 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 -1.8365 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3185 -0.7114 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 0.9083 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 -0.0425 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -3.3985 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -3.6013 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 3.3839 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 2.3314 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 2.5058 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 28 1 0 0 0 0 2 13 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 18 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156908026 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 37 116 128 137 142 106 50 75 13 112 90 49 60 110 77 93 134 69 132 26 124 122 101 67 31 94 76 141 138 14 78 119 129 53 143 145 140 41 63 39 7 10 97 91 114 64 80 123 70 20 120 149 5 147 16 150 74 152 59 47 54 117 38 82 104 58 127 1 68 73 121 22 72 62 108 136 21 3 33 148 96 139 100 23 102 55 56 30 65 115 19 6 71 89 144 85 118 36 25 57 44 42 17 29 18 61 103 95 27 126 81 28 43 133 98 99 35 153 40 151 15 32 8 4 83 105 24 51 87 45 84 92 11 9 46 111 130 86 113 109 107 131 34 12 66 125 88 146 135 79 48 52 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 11 0.28 12 0.3 13 0.57 14 0.33 15 0.66 17 0.06 18 0.57 2 -0.57 28 0.4 3 -0.65 31 0.36 32 0.36 33 0.5 34 0.37 35 0.37 4 -0.57 5 -0.57 6 -0.66 7 -0.99 8 -0.8 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 donor 3 3 4 15 anion 5 6 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 095A39FA00000002 > <PUBCHEM_MMFF94_ENERGY> 35.3842 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.878 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18334857225301683578 10610426 29 15720512251366117091 10906281 52 18187937170574524125 11132069 177 18339929319469132411 11221954 11 17982727472339825196 11578080 2 18126587642838181009 11582403 64 17393556421495402791 11680611 10 16371877095846225927 11725454 13 17681797801258621693 12633257 1 16805869703102615336 12824470 246 15502664874462072769 12892183 10 17894342298601958538 13083527 12 17460045199718785599 13294875 104 16600104665611874885 13296909 8 17676204662912092077 13544592 271 18337096883106140725 13583140 156 18334568002425835474 13764800 53 18334570214043751300 13897977 13 18261670458708046884 14026960 21 18409447024720262164 14142880 1 17559948994997584513 14178342 30 17168715115520513547 14648413 74 17909545065031875470 15219456 202 18339644421334720198 15279308 16 18335134241859630798 15295992 7 17833000342814044737 15309172 13 18130788988114828394 15342168 16 17704079520312126553 15375462 478 17677053550281680494 15502708 8 12967119527966770957 16945 1 18113344123691183935 17980427 26 17177402215336863205 18186145 218 17847061099726765802 18219364 16 18272927232862133536 18380122 1 18337403672667384615 19049666 15 18047197349381898003 19786989 88 17632296718302928239 20681677 76 18267297638627610782 21069387 34 12901553480628348603 212916 134 17024578989721955949 21304303 282 16953339505660410207 21452121 199 16953400150366403395 21524375 3 17846205696665494958 21650355 55 17677057953008138251 23175994 123 17624147005285609494 23419403 2 18053121539728399967 23557571 272 18115042847976615107 23559900 14 17968666990774100238 23590187 152 18409164424256151297 238 59 17843373255690712916 27216 239 18263065738863636520 2748010 2 18191597345571510959 31174 14 17914356605309070851 3187 122 17968087663947121733 3524813 1 18343009004769049352 3797600 57 17605571044291872996 474 4 17489316295136311410 49207404 50 18410579491526430120 58143232 49 14779544625627097186 5902787 121 17097802267996021651 6049 1 18193576479207334158 633830 44 17131844174531127080 81228 2 17825131245784654233 84936 182 16600955674996345509 88987 49 17314244249727066759 9981440 41 18195782129628812712 9999458 23 15980929175676850727 > <PUBCHEM_SHAPE_MULTIPOLES> 326.14 6.69 2.36 1.73 5.52 0.21 0.19 2.32 3.02 0.25 -0.66 -1.15 -0.12 2.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 661.229 > <PUBCHEM_SHAPE_VOLUME> 190 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063854 (Glutaminylhydroxyproline)
