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Showing structure for CHEM025529: Nicotianamine
9882882 -OEChem-10181923413D 42 42 0 1 0 0 0 0 0999 V2000 -3.9258 -1.0449 2.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 -2.3109 0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 2.6119 0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 0.9337 1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.4984 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 -0.3010 1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 0.0318 -1.1467 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1064 -0.5869 -0.2673 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 -1.7871 -1.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 0.1006 0.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6458 0.5041 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 0.9760 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 0.7191 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 -0.2249 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 0.4423 -0.4087 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3820 -1.2126 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 -0.0575 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 1.3216 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -1.1408 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 -0.6411 -0.8509 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4969 0.1682 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 0.9361 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 -0.3329 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 1.2810 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4118 2.0442 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 0.7600 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 1.0197 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 1.6378 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -1.0935 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 -0.6052 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 1.0419 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -1.3773 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 0.7922 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 0.2953 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -1.9815 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 -1.5250 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -0.0406 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 -1.8886 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 3.1716 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 -2.3615 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 -1.4578 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 2.0140 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 38 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 21 1 0 0 0 0 5 42 1 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 32 1 0 0 0 0 9 20 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9882882 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 69 43 36 57 15 34 60 21 42 22 23 52 27 16 59 30 65 4 48 41 53 18 35 24 26 58 17 63 47 9 46 45 39 19 6 62 67 50 68 32 70 7 55 3 8 61 51 38 29 66 14 40 12 13 10 64 49 54 5 56 31 25 33 20 2 28 37 11 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.65 10 0.26 12 0.21 13 0.27 15 0.33 16 0.67 17 0.27 18 0.66 2 -0.57 20 0.33 21 0.66 3 -0.65 32 0.36 38 0.5 39 0.5 4 -0.57 40 0.36 41 0.36 42 0.5 5 -0.65 6 -0.57 7 -0.69 8 -0.9 9 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 1 2 16 anion 3 3 4 18 anion 3 5 6 21 anion 4 7 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0096CD0200000001 > <PUBCHEM_MMFF94_ENERGY> 26.9314 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.301 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 16056878018310905838 11287383 113 18186519929876466804 12107183 9 14330631452440959511 12236239 1 16415477143003534719 12516196 113 17418368099492831421 12596602 18 16630524042322331855 13533116 47 18270114601173728606 14251751 18 18114185271397667118 14251764 18 17561365076539696629 15183329 4 14490190522885369730 17844677 252 18060143094188050524 17980427 23 13686300201439600393 1813 80 17632309968345971908 18785283 64 18122060064303297708 20681677 155 17385438792205264909 21623969 137 18201443583793989878 220451 1 16660366948305197286 23175994 123 18342179964305977741 23402539 116 15791731892799529271 23536379 177 17022618650525266348 23559900 14 18114455760692164157 314173 85 17417819417521033340 314194 84 17703787020302014742 5104073 3 17987800688342389610 5283173 99 18113616768162555228 7495541 125 18187929529368554092 > <PUBCHEM_SHAPE_MULTIPOLES> 382.01 15.73 1.73 1.51 11.17 0.03 -0.46 4.04 1.35 -0.72 -0.37 -0.74 0 2.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 756.111 > <PUBCHEM_SHAPE_VOLUME> 227.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025529: Nicotianamine
