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Showing structure for BMDB0006061 (4-Hydroxyphenylacetylglutamic acid)
61152160 -OEChem-12252223423D 35 35 0 1 0 0 0 0 0999 V2000 4.6078 -1.6370 -0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -1.7331 -1.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -2.0778 1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 3.6480 0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 3.2034 -1.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 1.7237 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -1.3374 0.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -1.0921 -0.4672 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4705 0.3809 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 1.3737 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -1.8570 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 -1.6415 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 -1.6424 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -0.9036 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 2.8139 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 0.3175 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4586 -1.2419 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 1.2003 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.3592 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 0.8618 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 -1.6940 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 0.6790 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 0.4834 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 1.1213 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 1.3132 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0757 -1.2542 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -1.7933 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 -2.8915 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 0.5929 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -2.1895 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 2.1504 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 -0.6343 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 -2.0082 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 4.5805 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 1.3292 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 15 2 0 0 0 0 6 20 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61152160 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 137 158 136 91 135 108 155 87 52 67 98 68 55 63 45 31 111 101 10 124 74 23 114 156 20 148 65 72 36 134 80 138 81 12 97 58 145 83 28 76 42 47 154 71 61 110 9 53 128 90 96 70 130 109 139 40 62 92 3 64 149 41 14 146 57 126 13 142 51 34 123 37 56 82 46 115 44 121 49 144 127 6 93 112 141 75 60 79 106 16 54 50 116 131 129 43 95 30 21 88 152 107 143 2 132 38 104 26 15 113 18 25 84 160 159 77 120 59 32 29 39 78 133 8 27 161 35 66 117 22 89 125 69 86 157 17 118 151 24 153 19 103 73 140 102 119 5 147 85 11 99 150 100 105 33 7 94 48 122 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.65 10 0.06 11 0.2 12 0.57 13 0.66 14 -0.14 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 26 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.5 34 0.5 35 0.45 4 -0.65 5 -0.57 6 -0.53 7 -0.73 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 1 3 13 anion 3 4 5 15 anion 6 14 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 03A51BA000000001 > <PUBCHEM_MMFF94_ENERGY> 35.8738 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.865 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18199192978076073657 12166972 35 18130786715855868922 12403260 363 18341045242594110359 12507557 5 18411418380296627475 12616971 3 18273777142950669127 12633257 1 18339933588983259185 13583140 156 18114192904077090979 14178342 30 17753893028111349642 14251764 38 18413107273275622673 14466204 15 18045773494771783000 15295992 7 18113910342352081619 15848702 68 18409729552027218540 17492 89 18341050817183112359 17868525 174 18115579336325217688 18335252 114 18048869703174826069 192875 21 18201158745783572161 20671657 1 18340771550050673836 20681677 76 18262525913014150275 20715895 44 18197775501920115609 21033648 29 17022893537296374029 21709351 56 18341887459895494847 21860390 5 18271815587930388068 21864079 5 18342463672523004167 22749437 52 18339082721412454529 23227448 37 18413107252195918605 23557571 272 16486973921607848307 23559900 14 18343299253825622178 345986 75 17244967252251244450 351380 180 18410572843049047919 474 4 18261951959048242914 5104073 3 18408046225848215363 5895379 119 17631468773336527296 67856867 119 18341603862787857417 9971528 1 18271525282854876534 9981440 41 17977659041805399594 > <PUBCHEM_SHAPE_MULTIPOLES> 371.39 10.15 3.47 1.13 6.73 3.12 0.02 3.04 0.09 -4.35 -0.1 -0.28 -0.06 -0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 760.899 > <PUBCHEM_SHAPE_VOLUME> 212.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006061 (4-Hydroxyphenylacetylglutamic acid)
