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Showing structure for CHEM045194: gadoteric acid
121841 -OEChem-09292113593D 56 56 0 0 0 0 0 0 0999 V2000 0.3927 4.1413 -1.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 0.3742 -1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 -0.4348 -1.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 -4.0956 -1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 1.9683 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 -0.2330 -1.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 0.1018 -1.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1155 -1.9027 -1.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 2.0437 0.9948 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 0.5470 1.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 -0.5348 1.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -2.0328 1.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 1.6780 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 -0.6894 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 0.7088 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 -1.6520 2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 1.5141 2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 -2.5880 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 2.6072 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -1.4882 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 2.9985 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 1.1361 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 -1.1358 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -3.0016 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 2.9631 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 0.3463 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -0.4164 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -2.9234 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 1.2083 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 2.5801 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -0.4515 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 -1.2237 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -1.1707 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9361 -2.5482 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -3.2609 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -3.2112 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -1.9584 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -0.9624 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 0.4829 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 1.2314 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 3.2238 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 3.2890 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 1.9900 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 0.9990 2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 2.7389 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 4.0138 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 2.1619 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 1.1440 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -2.1832 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -1.0890 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 -2.7819 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -4.0205 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 4.0954 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -0.1307 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 0.0230 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -4.0223 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 53 1 0 0 0 0 2 26 1 0 0 0 0 2 54 1 0 0 0 0 3 27 1 0 0 0 0 3 55 1 0 0 0 0 4 28 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 121841 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 14 3 17 10 21 7 2 19 16 20 13 5 18 8 11 6 15 4 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.65 10 -0.81 11 -0.81 12 -0.81 13 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.27 19 0.27 2 -0.65 20 0.27 21 0.33 22 0.33 23 0.33 24 0.33 25 0.66 26 0.66 27 0.66 28 0.66 3 -0.65 4 -0.65 5 -0.57 53 0.5 54 0.5 55 0.5 56 0.5 6 -0.57 7 -0.57 8 -0.57 9 -0.81 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 cation 1 11 cation 1 12 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 1 5 25 anion 3 2 6 26 anion 3 3 7 27 anion 3 4 8 28 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001DBF100000001 > <PUBCHEM_MMFF94_ENERGY> 66.0971 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.461 > <PUBCHEM_SHAPE_FINGERPRINT> 17492 54 18333724693870338575 17980427 23 16528298263190746473 18981168 100 17461433908410784666 20600515 1 17985797489266406110 20905425 154 17613968838947006417 238 59 18335128804900532511 2818148 4 17265851732221994454 3060560 45 18048558674169136745 35225 105 18193810709944461954 70251023 43 17477489703830063815 > <PUBCHEM_SHAPE_MULTIPOLES> 509.35 4.61 4.59 2.75 0.08 0.16 0.06 -0.05 1.45 -0.01 1.45 -0.05 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1010.424 > <PUBCHEM_SHAPE_VOLUME> 296.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045194: gadoteric acid
