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Showing structure for T3D2554: Baclofen
2284 -OEChem-03112016523D 26 26 0 1 0 0 0 0 0999 V2000 -4.5473 0.3707 0.2496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 2.7033 0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 1.8841 -1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -2.5594 0.3171 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -0.8066 -0.2448 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1730 -0.5082 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 0.3415 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -2.1882 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 -1.0015 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 0.2456 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 1.6944 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.7277 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 0.5194 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 0.0326 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 -0.8486 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 0.3970 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.1495 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -2.9637 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -2.2049 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -1.5948 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 0.6176 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 -1.9245 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -2.4518 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -1.1136 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 1.1066 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 3.5802 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2284 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 17 19 10 16 14 8 18 13 3 4 15 20 21 11 5 1 12 9 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.18 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 0.18 2 -0.65 20 0.15 21 0.15 22 0.36 23 0.36 24 0.15 25 0.15 26 0.5 3 -0.57 4 -0.99 5 0.14 6 -0.14 7 0.06 8 0.27 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 11 anion 6 6 9 10 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 000008EC00000002 > <PUBCHEM_MMFF94_ENERGY> 30.1731 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 11031198 65 18261404389473032853 12326174 3 17968363607300698338 13538477 17 18060414742221539623 14289901 80 18261122923771877435 15775835 57 18270967975982060573 16945 1 18411127052401013598 17357990 137 17702408185433880377 18186145 218 17749104457746384705 19026448 4 17967534563128481435 19765921 60 17913207838764028137 20339313 130 18339646616247994986 20559304 39 18271810090124322195 20645476 183 18201720695347379631 20671657 1 18412549829063599198 21041028 32 18266740173373858584 21296965 67 18046343037690271250 21501502 16 18271801371979469487 21524375 3 18055074517271892620 2255824 54 18410296899811126374 22854114 111 18340488966809052441 23419403 2 17552876738797768872 23552423 10 18342733052713819967 23557571 272 15482394157875624961 23598291 2 18055933008013956955 2748010 2 18049421670405942518 305870 269 18338793549970121136 3286 77 18041000583842534227 6049 1 17749382625355684791 6992083 37 17913492341682210851 7364860 26 18413670210196072178 81228 2 17398394131224610010 > <PUBCHEM_SHAPE_MULTIPOLES> 273.26 5.55 2.36 1.08 4.97 0.31 0.16 -0.01 -0.52 -3.22 -0.04 0.15 0.15 -0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 552.039 > <PUBCHEM_SHAPE_VOLUME> 160.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2554: Baclofen
