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Showing structure for FDB023818 (Dityrosine)
53477799 -OEChem-09032121123D 46 47 0 1 0 0 0 0 0999 V2000 -0.6477 0.8238 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 0.8248 1.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 2.2199 0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 2.2167 -0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5774 1.9447 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 1.9464 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0877 -0.3067 0.7521 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0924 -0.3031 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 -0.9189 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -0.9184 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -0.8731 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -0.8731 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -0.9029 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -0.9027 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 0.0763 0.5553 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6945 0.0760 -0.5559 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3587 -0.0268 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -0.0262 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 -0.0417 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -0.0411 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -1.7345 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -1.7349 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -1.7492 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -1.7496 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7033 1.4875 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 1.4871 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 -1.9430 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 -0.7224 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -0.7236 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3372 -1.9409 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 0.0884 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 0.0885 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 0.6154 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 0.6167 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -2.4228 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 -2.4238 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -2.4007 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -2.4014 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1340 -1.2467 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5181 0.3074 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 -1.2444 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 0.3101 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 1.3275 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 1.3290 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 3.1334 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 3.1301 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 43 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 25 1 0 0 0 0 3 45 1 0 0 0 0 4 26 1 0 0 0 0 4 46 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 15 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 16 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 31 1 0 0 0 0 16 26 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477799 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 137 44 104 120 164 153 167 148 30 96 70 80 47 38 97 3 65 27 100 133 173 170 22 112 124 175 36 111 122 77 162 135 129 102 41 2 103 160 28 43 159 94 171 23 158 165 142 93 4 115 85 163 145 172 37 61 169 83 136 74 76 141 176 123 34 95 68 56 144 50 29 109 168 81 72 113 26 127 151 17 157 139 128 143 108 114 5 63 92 125 69 134 140 99 117 156 161 106 88 71 152 66 51 90 118 166 146 155 55 130 121 91 42 101 64 119 59 62 53 177 35 46 174 110 89 98 57 87 84 116 58 32 39 154 149 52 8 131 126 67 132 60 31 138 13 79 54 150 45 78 20 73 25 105 19 33 82 107 14 40 49 10 75 11 48 86 9 12 147 24 18 6 15 16 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.53 10 0.14 13 -0.14 14 -0.14 15 0.33 16 0.33 17 0.08 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.66 26 0.66 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.36 4 -0.65 40 0.36 41 0.36 42 0.36 43 0.45 44 0.45 45 0.5 46 0.5 5 -0.57 6 -0.57 7 -0.99 8 -0.99 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 3 5 25 anion 3 4 6 26 anion 6 11 13 17 19 21 23 rings 6 12 14 18 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 66 > <PUBCHEM_CONFORMER_ID> 033001A700000001 > <PUBCHEM_MMFF94_ENERGY> 61.171 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.164 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186524281126555161 10066227 112 18343862212553613777 10554248 39 18269259188836188582 106641 1 17603594041154968499 10673678 19 18269562792117273836 11646440 116 15357697483412853566 11796584 16 12679456504468766308 11991303 11 16630237108504940501 12236239 1 15719386213804237707 12596602 18 17894911807028573753 12788726 201 17916866798818209203 13167372 99 18410573964177891616 14251752 14 17988925548513516736 14251764 18 18408886257005892047 14933364 13 18410857663446410631 15048467 5 18410575088958169638 15183329 4 16056880225734022585 15461852 350 18201994444468975455 17857418 61 9655577404828790060 18608769 82 18339647853921613979 19377110 9 15719387317636946736 20281389 69 18334012783123084611 21033648 29 18269263720875543784 21150785 3 16128654162993986661 21424621 283 18040156201492589739 21792961 116 18060144193858031058 2215653 11 12103853375598481636 22224240 67 17821729434292105619 23559900 14 12247388034388586202 2916195 48 18333731304141660755 29717793 49 13326853344501974082 34797466 226 17917440833987353447 4058900 60 17917439678836940183 4073 2 18113904913513796250 4098825 35 18337392626322735806 4340502 62 17458339754511507530 465052 167 10953456319729764826 5104073 3 15647877220281292528 542803 24 18411415115847344591 59682541 35 15647062598108167457 59755656 215 12751245791541140053 6328613 192 18342176657118044737 > <PUBCHEM_SHAPE_MULTIPOLES> 489.89 17.99 2.04 1.15 0.05 0.72 0 8.71 0 0 0 0 0.1 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 1045.223 > <PUBCHEM_SHAPE_VOLUME> 269.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023818 (Dityrosine)
