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Showing structure for BMDB0005768 (Kyotorphin)
123804 -OEChem-09032121073D 47 47 0 1 0 0 0 0 0999 V2000 0.7008 1.5455 1.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -2.0175 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -3.2624 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -2.3254 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 0.1950 0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 3.5293 -0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1881 -0.1201 -0.8033 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2751 0.1953 -1.7603 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1486 0.3238 0.5118 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -0.8353 1.0068 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0537 -0.5680 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 2.2538 -0.3097 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9401 -0.4942 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 2.4626 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 1.3195 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 -0.1841 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 1.1849 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 -2.1692 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 0.3805 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.8096 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -0.7990 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -0.3699 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -1.1741 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 0.1195 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -0.8788 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 0.3752 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -1.3587 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 1.8564 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 0.2804 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 -1.4427 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 2.8938 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 3.1991 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 0.0966 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 -0.9712 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 0.7748 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 4.1949 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 3.4010 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 0.6628 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 1.4270 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -1.4207 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 -0.6514 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -2.8796 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 -2.4286 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9083 0.0667 -2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2677 0.3827 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6967 0.3036 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1466 0.5046 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 16 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 24 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 123804 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 123 87 159 145 83 59 90 33 35 65 89 132 91 151 30 149 153 29 96 160 142 55 106 79 117 136 10 112 140 25 16 118 135 67 100 103 34 5 54 57 31 127 36 61 38 44 97 126 107 114 111 156 85 158 105 37 42 161 74 28 128 78 66 84 167 119 48 138 18 52 22 110 12 146 168 129 11 169 63 109 13 165 116 50 108 72 137 6 20 60 80 144 141 98 164 124 70 166 2 171 46 32 134 69 58 152 154 39 43 17 113 95 8 14 88 170 15 115 155 51 19 104 163 24 172 62 68 3 143 21 131 94 157 41 77 147 76 125 101 9 92 40 121 73 71 82 75 45 64 130 7 47 122 26 4 133 150 148 23 93 56 86 49 53 162 81 99 139 120 102 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.57 10 0.36 12 0.33 14 0.14 15 0.57 16 0.25 17 -0.14 18 0.66 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.55 3 -0.57 33 0.37 36 0.36 37 0.36 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.5 43 0.45 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.73 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 2 3 18 anion 4 7 8 9 24 cation 6 17 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0001E39C00000001 > <PUBCHEM_MMFF94_ENERGY> 49.3616 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.012 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 18272924990931929551 12553582 1 18266481909201885576 12670545 2 18408045117630705098 12838862 33 18410283736548234152 13533116 47 17918274264165223944 14289585 56 18262778719564000965 146900 427 10665225960235715357 15052358 14 18335144180477549719 15183329 4 18411139130382027325 15420108 30 17265840333368657985 16752209 62 18338241470826807272 17349148 13 17774178884088146955 17834072 8 18334297577935480576 18335252 114 18410562999670029093 190975 80 11311765194880745349 20028762 73 18202001001913377791 21279426 13 18409453613152965723 21285901 2 18409452444895124356 21521239 73 18130498721815213015 21623969 137 10664102246657045789 221357 26 18334571335267910973 2215653 11 18409733966873667198 23559900 14 18199475531527302320 3004659 81 18041000631519379318 34934 24 18266181819752927160 3633792 109 18202005434415047080 59682541 35 10807923869249361782 59682541 52 18335412444614808423 59755656 215 18334289834721278367 6138700 20 18338802208677203722 8509985 295 18334857238033585052 8988823 20 17275099557415146008 960060 61 18334864952174851884 > <PUBCHEM_SHAPE_MULTIPOLES> 445.53 15.16 2.84 1.39 25.61 0.34 0.09 -1.82 6.7 -2.58 -0.15 0.04 0.04 0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 904.964 > <PUBCHEM_SHAPE_VOLUME> 256 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0005768 (Kyotorphin)
