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Showing structure for CHEM035695: 13-OxoODE
5283012 -OEChem-10101908583D 51 50 0 0 0 0 0 0 0999 V2000 -7.6174 -3.4038 -0.8711 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8950 -1.9299 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 0.0846 -2.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 1.3177 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 1.9446 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 0.1575 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 3.0574 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 -0.4886 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 3.7250 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0013 -1.6681 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8354 -1.1586 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 -1.6994 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -0.2568 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 -2.5733 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 2.7773 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 -2.3206 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 0.3228 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1507 -3.0857 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 2.4347 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 1.2148 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 1.5485 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 2.0921 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 0.9605 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 1.1459 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 2.3436 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 0.5210 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -0.5944 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 2.6511 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 3.8338 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4156 0.2592 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4952 -0.8256 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 4.5412 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 4.1860 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 -2.4186 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 -1.3298 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6273 -0.5948 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -1.9932 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 -0.8620 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5812 -2.2821 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 0.5736 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -0.8397 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3815 -1.9993 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3505 -3.4261 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 2.3728 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4431 -2.2559 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0335 -3.7093 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4054 -3.6903 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 2.8517 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.6043 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 1.1570 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4354 -3.8254 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 51 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 15 44 1 0 0 0 0 17 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283012 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 98 135 82 46 7 44 96 129 125 147 42 85 31 95 61 32 73 139 132 8 4 43 149 162 22 101 106 153 64 51 150 40 130 166 84 90 23 1 102 20 113 154 14 110 36 57 146 24 75 27 54 142 79 86 126 74 19 58 157 83 9 100 137 155 121 144 115 134 152 104 60 88 18 29 128 41 111 141 49 45 131 87 35 33 116 108 67 161 93 105 2 15 63 122 30 65 66 148 56 114 94 81 156 119 16 138 89 50 34 53 10 124 62 37 78 91 109 48 77 123 5 140 159 52 47 158 151 118 12 72 59 70 55 145 160 69 165 25 133 21 11 13 127 136 143 6 68 99 76 97 80 92 164 120 71 107 17 26 117 103 163 38 28 39 112 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 0.06 13 0.06 15 -0.29 16 0.66 17 0.49 19 -0.15 2 -0.57 20 -0.14 21 -0.15 3 -0.57 44 0.15 48 0.15 49 0.15 50 0.15 51 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 2 16 anion 4 11 12 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00509CC400000003 > <PUBCHEM_MMFF94_ENERGY> 9.2941 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10254770 206 18343012324494257287 11088757 655 18341325622428208832 11374522 174 7853588932687110891 11809386 21 18410017607163300249 14251764 75 9223237321301356029 14344974 204 18268147553296866358 14428016 30 11167124393181981979 14671636 106 18411700947123562858 14919807 6 18187629329684562415 15188451 53 18265612092388702456 15519825 34 18337941283184107442 155225 6 9007068967456999447 15803439 3 14851608786411851385 20843269 155 18412829049398971588 21585481 104 16950279594902153621 21585483 132 17895467047394996930 22864921 47 18341605997835470910 23569943 247 18410294757667289051 270888 7 8646775478160687205 2748736 6 8141814824766111533 406291 66 18335419049963656634 439807 62 18335144215570212213 5104073 3 17632587075884515361 5718773 13 18411135835672444041 5874358 3 17459176405840887122 59682541 52 15357966876272332512 60123966 16 15068923979098587756 96874 4 18260825952368884194 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 26.33 4.86 1.6 2.97 0.28 0.43 -42.19 -4.81 3.47 -1.83 -3.05 -0.16 -5.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.626 > <PUBCHEM_SHAPE_VOLUME> 256.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM035695: 13-OxoODE
