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Showing structure for CHEM045248: 1,4-bis(p-tolylamino)anthraquinone
31416 -OEChem-10101916143D 54 58 0 0 0 0 0 0 0999 V2000 -2.6708 2.3294 0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 2.3271 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -0.2286 0.5724 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -0.2302 0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 1.0402 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 1.0397 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -0.1506 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 -0.1514 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 3.5390 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 3.5385 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 2.2900 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 2.2888 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -1.3354 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -1.3358 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 4.7302 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 4.7292 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -1.2601 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 -1.2616 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 5.9146 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 5.9142 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9421 -1.3450 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 -1.3470 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 -2.2044 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 -2.2061 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 -3.3092 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -3.3115 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8334 -2.3681 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 -2.3703 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 -3.2275 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 -3.2294 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4445 -4.4037 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 -4.4049 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -2.2702 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 -2.2709 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 0.6085 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 0.6066 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 4.7598 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 4.7579 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 6.8385 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 6.8377 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 -0.6185 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -0.6201 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -2.1523 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 -2.1533 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7897 -2.4226 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 -2.4226 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -3.9529 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 -3.9525 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2614 -5.2752 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4827 -4.0818 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3375 -4.7051 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1033 -4.0842 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0577 -4.6822 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 -5.3078 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 28 1 0 0 0 0 22 42 1 0 0 0 0 23 29 2 0 0 0 0 23 43 1 0 0 0 0 24 30 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31416 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 3 2 4 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 48 1 -0.57 10 0.09 11 0.4 12 0.4 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.6 30 -0.15 31 0.14 32 0.14 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.09 6 0.09 7 0.1 8 0.1 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 17 21 23 25 27 29 rings 6 18 22 24 26 28 30 rings 6 5 6 7 8 13 14 rings 6 5 6 9 10 11 12 rings 6 9 10 15 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 00007AB800000001 > <PUBCHEM_MMFF94_ENERGY> 134.8396 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.864 > <PUBCHEM_SHAPE_FINGERPRINT> 10258939 38 18339066134992433474 10319688 140 18050285070665631663 10411042 1 18408886234813618147 10622 236 17628338674740360055 11014199 57 18409729526183788908 11135609 149 18268972336871250335 11297010 23 17760352693500245421 11331351 85 18341901775184866841 11411753 3 17914042111721411362 11488393 25 18120639482363128469 11763715 3 18263663813075325302 12107183 9 18342188756726278507 13690498 29 18267598905441719822 13757389 114 17831873352149214804 13785724 45 18411425020468937331 138480 1 14878902624820174945 14790565 3 16968297012536617760 15021287 119 18339095838975780963 15042514 8 18267306438983795865 15198563 99 18338514114881129447 15230672 131 17183912368278728006 15361156 5 18118425972557699458 15400415 2 17113537576918304509 15484559 13 17763474211201363436 15876981 60 18189067395270425414 15878777 1 12056577179658758561 16087824 20 18048317744317748969 17492 89 18340487897837339187 18365409 1 17975134236343040301 19311894 1 18337669707695251403 20101258 96 18336274435570641761 21133410 171 17539077919103729003 22311459 1 18048316647960962648 23536364 44 18188757354477057463 24771750 20 17466517023775630148 25019877 29 17254288821247046700 255183 313 17910412592971154873 255183 451 18341051912288431439 3103668 31 18190175686191532437 3383291 50 17905886972630135000 3388396 114 17972915620364160100 376196 1 17178263588044388641 38695281 34 17329147386770263657 4017518 198 17111855864903238590 4394409 98 16248586340200339894 4409770 3 17976261236046047685 45270241 37 17688021338859436663 6058803 2 17984998239641277827 613672 6 18194372620062318343 6698420 124 17338155200748738872 6700243 42 17770253516583149174 70251023 43 18337389447899250579 77188 2 18409730689840357845 > <PUBCHEM_SHAPE_MULTIPOLES> 636.84 13.04 9.43 0.95 0.02 13.47 0.04 -29.79 1.26 -0.02 3.69 0 -0.47 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1429.719 > <PUBCHEM_SHAPE_VOLUME> 335.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045248: 1,4-bis(p-tolylamino)anthraquinone
