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Showing structure for CHEM042968: noxiptilin
21087 -OEChem-10101914503D 44 46 0 0 0 0 0 0 0999 V2000 1.6074 0.3284 -0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 1.1438 -0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 1.0979 -0.5404 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -0.9257 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -1.5365 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 0.4118 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 -1.9884 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 1.0084 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -1.0543 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 0.3923 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 1.1072 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -3.3523 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 2.2768 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 -1.4658 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3741 2.3593 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -3.7680 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 2.9467 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 -2.8255 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 0.2909 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 1.1569 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 0.2584 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 2.1378 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 -1.6320 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 -0.8029 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -0.8324 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -2.3940 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 0.6679 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 -4.1030 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 2.7554 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -0.7487 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 2.8712 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -4.8279 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 3.9209 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -3.1507 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -0.2551 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -0.4748 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 1.6668 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.9042 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -0.5037 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 -0.2468 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2649 0.8583 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2783 2.6408 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 1.7358 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 2.9333 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 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 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21087 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 19 12 13 8 17 11 14 4 6 18 9 2 5 3 7 16 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.22 10 0.28 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.51 20 0.28 21 0.27 22 0.27 27 0.15 28 0.15 29 0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.14 5 0.14 6 -0.14 7 -0.14 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 6 6 8 11 13 15 17 rings 6 7 9 12 14 16 18 rings 7 4 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0000525F00000001 > <PUBCHEM_MMFF94_ENERGY> 78.6438 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.388 > <PUBCHEM_SHAPE_FINGERPRINT> 10291535 26 18196089065562122032 10382601 240 18043536005836594113 10411042 1 17691124163754995558 1100329 8 18194402414841294321 12644460 14 17977962180882026393 12788726 201 18120083137916791474 12954195 1 18340766052303176831 13135754 10 17097519689133777034 13540713 5 17983566413435120037 14468879 13 18059584619695956158 14713325 29 18270124642047695807 14790565 3 18337953377015446800 14955137 171 17832425293959447410 15042514 8 18120100734476800787 15463212 79 18336537283195340752 15534591 1 18411699880958583279 15664445 248 17479745918190069862 21524375 3 18411143497952512045 23402539 116 18343016709544622796 23558518 356 18119812666719989772 23559900 14 18271523204486311808 25147074 1 18127678341546174989 3380486 145 17327749903090898586 3411729 13 18121226376859646353 3759504 43 18259991491192776738 394222 165 18124036732632161875 404807 14 15689309941474731574 4073 2 18337674239540162240 474 4 18261952921157990090 5283173 99 18273213132019428720 53917941 68 18336251440284336964 559249 180 18342175549506690110 59755656 520 18335421257745080108 6034566 193 17605292837795694804 6138700 20 18049733910608661974 7364860 26 18050851009667870867 9709674 26 18270970154242097310 9981440 41 18335145254430344881 > <PUBCHEM_SHAPE_MULTIPOLES> 436.92 9.84 4.08 1.17 16.93 2.79 -0.05 -9.94 1.92 -1.82 -1.32 -0.27 0.65 -1.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 934.832 > <PUBCHEM_SHAPE_VOLUME> 242.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042968: noxiptilin
