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Showing structure for T3D4259: Aminoadipic acid
469 -OEChem-10012102443D 22 21 0 1 0 0 0 0 0999 V2000 3.1916 1.4771 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -0.2937 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 0.7746 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -1.0226 -0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -1.7156 0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 0.4477 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -0.1921 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 -0.3788 -0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0083 0.6356 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 0.2447 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 0.0230 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 0.5751 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 1.4565 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 -1.1978 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -0.3133 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -0.4841 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 0.7347 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 1.6349 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 -1.6523 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.2488 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 1.8757 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2470 0.3787 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 469 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 75 84 46 67 89 62 7 82 59 55 41 80 70 91 35 85 39 42 43 83 17 72 76 57 12 78 60 92 15 81 69 37 11 77 4 90 87 61 73 71 79 88 45 48 53 68 32 27 25 33 36 6 54 65 34 31 5 20 2 16 66 64 22 58 29 38 51 14 86 24 52 63 40 8 18 74 56 49 44 21 50 10 3 13 30 23 47 9 26 19 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.65 10 0.66 11 0.66 19 0.36 2 -0.57 20 0.36 21 0.5 22 0.5 3 -0.65 4 -0.57 5 -0.99 8 0.33 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 10 anion 3 3 4 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000001D500000001 > <PUBCHEM_MMFF94_ENERGY> 6.8157 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.713 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17822010925889171716 11062470 55 18412546500733035065 12932764 1 17060327509848587469 14251717 144 18408318895493264918 14325111 11 18412546504991053119 14445660 50 18343310249521908265 170605 34 18410858767622394318 18186145 218 17894631452421089782 190213 19 17346883351049865469 19050596 39 18411699889501006249 20279233 1 17240486892596498467 20645477 70 18338231540762562239 22485316 2 18342452625946239951 23402539 116 17895183402905230884 23402655 69 18411700958953430077 3248919 1 17313117327617812405 581208 293 18408602556803481966 > <PUBCHEM_SHAPE_MULTIPOLES> 197.92 7.99 1.18 0.71 3.19 0.18 -0.01 -0.85 0.39 -0.42 -0.06 -0.06 -0.01 -0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 374.607 > <PUBCHEM_SHAPE_VOLUME> 121.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4259: Aminoadipic acid