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Showing structure for CHEM017994: 1,4-Bis(butylamino)anthracene-9,10-dione
3766139 -OEChem-10091913053D 52 54 0 0 0 0 0 0 0999 V2000 -2.6586 1.2215 0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 1.2214 -0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -1.3847 0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -1.3848 -0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -0.0914 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -0.0914 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -1.3049 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -1.3049 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 1.1817 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 1.1816 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 2.4547 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 2.4547 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -2.6274 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -2.6276 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 -2.5119 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -2.5119 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 -2.3954 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 -2.3957 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -1.6212 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -1.6213 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 3.6681 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 3.6682 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 4.8751 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 4.8752 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1326 -1.4636 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1325 -1.4638 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -3.2282 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -3.2063 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 -3.2285 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 -3.2063 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 -0.5208 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -0.5209 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -3.4824 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -3.4824 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1500 -1.8495 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 -3.3683 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 -1.8499 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 -3.3685 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4570 -2.1482 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -0.6248 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 -2.1482 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 -0.6249 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 3.6978 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 3.6978 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 5.8163 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 5.8163 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3452 -0.9132 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5744 -0.9112 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6255 -2.4392 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3452 -0.9135 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5743 -0.9112 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6254 -2.4394 0.3338 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 13 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 32 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 15 1 0 0 0 0 8 16 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 17 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3766139 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 16 6 10 13 17 8 2 11 15 12 5 14 7 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.4 11 0.09 12 0.09 13 0.37 14 0.37 15 -0.15 16 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.87 31 0.4 32 0.4 33 0.15 34 0.15 4 -0.87 43 0.15 44 0.15 45 0.15 46 0.15 5 0.09 6 0.09 7 0.1 8 0.1 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 26 hydrophobe 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 11 12 21 22 23 24 rings 6 5 6 7 8 15 16 rings 6 5 6 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0039777B00000001 > <PUBCHEM_MMFF94_ENERGY> 83.6891 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.861 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18051395281737781898 10411042 1 18410577283692317283 10967382 1 17978798131293316593 1100329 8 18337961073902919737 12788726 201 18262254256823476670 13140716 1 18410580552198696960 13590594 115 18410302380674205955 138480 1 14878910321443208544 14508225 48 18411976949620614903 15042514 8 18338802191148674738 15081414 286 18267594670482269683 15198563 99 18339645516562054444 15927050 60 17547860011212124302 16087824 20 18194683671371012221 167882 2 18122063375748885031 18681886 176 18340760529144383555 20238998 120 18413386535922033441 20642791 13 18339929190646857542 21478907 32 18410577253705985415 23559900 14 18265611164285428595 24771293 8 18202004352146552882 283562 15 18263082119742641026 3091708 16 8920757278389503210 3103668 31 18190741926079424605 335352 9 18409729573866552263 3380486 145 18121519976533769659 3886686 26 17182468735117518338 5969126 39 18341887451179141374 7808743 9 18121497943857995122 9981440 41 17255123341998086832 > <PUBCHEM_SHAPE_MULTIPOLES> 513.37 11.71 6.42 0.69 0 9.93 0 -16.86 0 0 0 0 -0.14 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1097.226 > <PUBCHEM_SHAPE_VOLUME> 284.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017994: 1,4-Bis(butylamino)anthracene-9,10-dione
