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Showing structure for BMDB0096242 (3'-phosphonato-5'-adenylyl Sulfate(4-))
990 -OEChem-12252222333D 46 48 0 1 0 0 0 0 0999 V2000 -5.2857 0.1873 -0.7336 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 2.4390 -0.0935 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -1.5466 0.8900 P 0 0 1 0 0 0 0 0 0 0 0 0 0.7938 -1.7475 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 0.8807 -0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 1.6417 1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -1.8133 -0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 2.3781 1.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 2.9352 -1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 3.2574 -0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 -1.2229 0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -3.0292 1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -0.5408 1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 0.1309 -1.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 0.1531 -1.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 1.2758 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -0.6131 -0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 -0.9501 -1.7917 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 0.3525 1.5278 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 0.5142 0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3001 -0.2085 -1.3766 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 0.0826 0.2419 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7202 0.6348 0.1624 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5087 -1.2969 -0.3708 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5554 -0.6022 0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5568 -2.2973 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -0.1750 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 -1.0698 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 -0.3922 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2902 -0.0254 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 0.6673 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 0.0302 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 1.0514 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -1.2277 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 -0.7179 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.4732 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -3.2651 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 1.8965 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 -1.4715 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 3.2140 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 3.8864 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8454 1.1023 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2475 0.0662 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 -0.6107 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -3.4250 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4826 -0.1303 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 38 1 0 0 0 0 7 26 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 27 2 0 0 0 0 19 31 1 0 0 0 0 20 30 1 0 0 0 0 20 31 2 0 0 0 0 21 30 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 28 39 1 0 0 0 0 29 30 2 0 0 0 0 31 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 990 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 134 31 89 45 174 171 55 183 39 1 135 40 163 16 162 141 172 82 79 57 87 36 44 52 26 159 175 88 72 103 136 153 160 150 140 8 120 164 169 32 61 105 28 84 114 179 4 50 115 5 165 49 100 151 81 182 20 71 56 48 14 102 107 65 133 122 17 143 46 170 58 129 161 168 66 73 47 43 117 118 125 156 70 37 178 7 167 12 147 2 41 139 126 99 21 108 110 13 62 23 63 173 130 38 53 157 166 30 67 152 106 69 146 98 64 137 113 54 91 3 177 11 33 25 121 119 158 131 15 51 116 155 109 76 74 93 6 124 128 94 142 97 138 176 145 34 80 42 77 154 101 144 29 27 96 104 24 83 127 68 85 181 35 19 123 10 90 112 92 132 18 148 22 86 95 111 59 60 78 149 180 75 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 1.67 10 -0.7 11 -0.45 12 -0.77 13 -0.7 14 -0.68 15 -0.65 16 -0.65 17 0.05 18 -0.57 19 -0.57 2 1.51 20 -0.62 21 -0.9 22 0.28 23 0.28 24 0.28 25 0.54 26 0.28 27 0.11 28 0.04 29 0.23 3 1.51 30 0.41 31 0.47 38 0.4 39 0.15 4 -0.56 40 0.5 41 0.5 42 0.15 43 0.4 44 0.4 45 0.5 46 0.5 5 -0.55 6 -0.68 7 -0.55 8 -0.77 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 10 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 21 cation 1 21 donor 1 4 acceptor 1 6 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 3 17 18 28 cation 3 17 19 27 cation 3 19 20 31 cation 4 1 14 15 16 anion 4 2 8 9 10 anion 5 17 18 27 28 29 rings 5 4 22 23 24 25 rings 6 19 20 27 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000003DE00000009 > <PUBCHEM_MMFF94_ENERGY> 11.7707 > <PUBCHEM_FEATURE_SELFOVERLAP> 107.309 > <PUBCHEM_SHAPE_FINGERPRINT> 11488393 25 17058382379369614758 12011746 2 18412258433292676997 12166972 35 17167865309449832940 12236239 1 17240481429704273674 12403259 415 17989488533507152040 12596602 18 17385726937234290962 12616971 3 15791449339754787735 12788726 201 18187361000199660257 13402501 40 18272085010965108201 13583140 156 16515695424504840164 13782708 43 17916877824675017142 14294032 229 18042406820164648604 14415360 78 15837858764466252144 14856354 85 17022907891104236795 15021287 119 14045741521689965602 15183329 4 17530962496829500423 17357779 13 18343298167752524221 21236236 1 18272374126936779297 22122407 14 15719688575507311116 22182313 1 18131074805683374550 23557571 272 18342184354036588052 23559900 14 18336823186599987657 23569914 152 16978143168900543783 3383291 50 18410012178683496859 350125 39 18410856594337709832 445580 37 18260557710180767662 469060 322 18188225250609302616 497634 4 16128653055129794621 5104073 3 18270963436992738250 59755656 215 18272652333765267558 7226269 152 18187366544981515267 > <PUBCHEM_SHAPE_MULTIPOLES> 548.31 16.21 2.62 1.52 11.26 1.13 0.06 -1.17 -2.43 -3.74 0.34 0.26 -0.08 1.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1130.201 > <PUBCHEM_SHAPE_VOLUME> 316.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096242 (3'-phosphonato-5'-adenylyl Sulfate(4-))
