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Showing structure for CHEM045506: 1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone
6451771 -OEChem-10101916293D 66 70 0 0 0 0 0 0 0999 V2000 -2.6630 2.3055 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 2.3055 0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 -0.3007 -0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -0.3007 0.2239 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 0.9927 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 0.9927 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -0.2208 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -0.2208 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 2.2657 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 2.2657 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 3.5387 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 3.5388 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -1.4279 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -1.4278 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 -1.3891 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -1.3890 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -1.9355 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -1.9356 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 -1.9345 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -1.9343 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 4.7522 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 4.7523 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -1.3780 2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -1.3782 -2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 -3.0150 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -3.0150 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -3.0139 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 -3.0138 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 5.9592 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 5.9593 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4528 -3.5542 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -3.5542 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -1.3765 -2.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 -1.3762 2.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 -0.2682 2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 -0.2685 -2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -2.3882 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -2.3882 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 0.5897 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 0.5898 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 4.7818 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 4.7819 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -2.1807 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 -1.0130 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 -2.1810 -2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -1.0132 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 -3.4450 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 -3.4451 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1923 -3.4468 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -3.4467 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 6.9003 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 6.9005 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1387 -4.3945 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1388 -4.3944 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 -1.5740 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 -0.2968 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -1.8239 -3.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -1.5739 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -1.8235 3.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 -0.2965 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8705 -0.6281 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 0.1017 3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 0.5759 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8705 -0.6284 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 0.1013 -3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 0.5757 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 25 2 0 0 0 0 18 24 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 19 33 1 0 0 0 0 20 28 1 0 0 0 0 20 34 1 0 0 0 0 21 29 1 0 0 0 0 21 41 1 0 0 0 0 22 30 1 0 0 0 0 22 42 1 0 0 0 0 23 35 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 36 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 26 32 1 0 0 0 0 26 48 1 0 0 0 0 27 31 2 0 0 0 0 27 49 1 0 0 0 0 28 32 2 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6451771 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 4 5 7 8 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 48 1 -0.57 10 0.4 11 0.09 12 0.09 13 -0.15 14 -0.15 15 0.1 16 0.1 17 -0.14 18 -0.14 19 -0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.6 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 0.14 37 0.15 38 0.15 39 0.4 4 -0.6 40 0.4 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 0.09 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.09 7 0.1 8 0.1 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 35 hydrophobe 1 36 hydrophobe 1 4 cation 1 4 donor 6 11 12 21 22 29 30 rings 6 15 17 19 25 27 31 rings 6 16 18 20 26 28 32 rings 6 5 6 7 8 13 14 rings 6 5 6 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0062723B00000001 > <PUBCHEM_MMFF94_ENERGY> 152.3703 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.013 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17831558900118193768 102385 1 18410569587122037512 10411042 1 18410851066382314983 10462674 125 16482986143094704630 10928967 22 18410857663447540935 11763715 3 18336847324252459364 11991303 11 17825667747287509773 12107183 9 18270700713948405705 12160290 23 17912645704843992800 12422481 6 17561091271736722015 12633046 712 18042704951810178539 12788726 201 18117294570195831642 13140716 1 18337386045921349969 13690498 29 18198081191906305702 13757389 114 17905901271124324724 13782708 43 17969209213981001863 15131766 46 16229191260333803004 15200665 1 17978510832309252680 15484559 13 17691688209388944388 1813 80 18272371996385386038 20101258 96 18338517439291285033 20505436 4 17123130755629968215 22033318 11 18055386676270355763 22311459 1 18122621643713297485 3383291 50 17906725908644764833 613672 6 18194655194519332967 6673363 416 18411987950055337228 6679774 75 16531731496558616443 6700243 42 17843152254132839446 86090 222 17097219565451298099 9981440 41 17255688490822166080 > <PUBCHEM_SHAPE_MULTIPOLES> 719.16 11.89 7.86 2.12 0 15.55 0 -20.12 0 0 0 0 -2.02 -1.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1594.654 > <PUBCHEM_SHAPE_VOLUME> 383.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045506: 1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone
