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Showing structure for CHEM009155: 1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[2-[(1,3-dimethylbutylidene)amino]ethyl]-
114584 -OEChem-10091917003D 52 51 0 0 0 0 0 0 0999 V2000 0.0002 -0.6281 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 0.1713 0.4452 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 0.1902 -0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9998 0.3735 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0022 0.3629 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 0.5196 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 0.5442 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -0.3862 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -0.3682 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2273 1.2497 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3795 0.7360 -1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 1.2469 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 0.6822 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 0.1959 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 0.1996 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -0.6807 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -0.6726 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 -1.8777 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 -1.8586 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3397 -0.6676 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 -0.6794 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6133 1.5601 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 0.2549 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 1.5868 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 0.3098 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6959 0.9832 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9747 1.1189 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9567 2.3102 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9763 1.7546 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1294 0.6784 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 0.0507 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6884 1.0108 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9815 1.0912 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 2.3082 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1494 0.5997 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 -0.0115 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 1.7005 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 0.8566 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 0.8352 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 0.8407 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 0.8588 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -1.3443 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -1.2962 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -1.3074 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -1.3147 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -1.2462 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 -2.2757 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 -2.3705 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -2.1037 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8392 -2.2880 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -2.3293 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 -2.0745 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 46 1 0 0 0 0 2 8 2 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 114584 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 17 61 68 9 44 29 57 35 71 50 42 33 4 60 79 78 76 30 63 58 62 41 2 75 54 22 20 52 66 64 14 8 19 15 7 56 11 70 12 26 23 24 32 73 69 43 21 51 38 27 47 74 39 40 31 34 28 45 77 18 36 53 59 3 46 48 65 55 67 6 5 10 72 25 37 16 49 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.9 14 0.27 15 0.27 16 0.25 17 0.25 18 0.06 19 0.06 2 -0.7 3 -0.7 46 0.36 6 0.06 7 0.06 8 0.33 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 1 2 acceptor 1 3 acceptor 3 4 10 11 hydrophobe 3 5 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0001BF9800000001 > <PUBCHEM_MMFF94_ENERGY> 27.2823 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 12901551242839506897 11315181 36 17632863032196677283 12091667 2 17240767302743053491 12166972 35 9943803391677503706 125118 31 18334017215857089820 13533116 47 17988648437614592566 14251752 14 17167860846725727725 14251764 18 16559031584106588274 14251764 46 18410576184174739177 14344974 204 10882558719140104289 14429380 56 17275094055514735952 14729087 3 18186800266882113709 15183329 4 18335427846003469777 15461852 350 16845570946351788709 15510794 2 18410580582227226611 17093844 174 18114184155528999315 1754911 235 16630807716343299592 195137 175 17131840837584430729 20238998 120 18409168818325414692 20281389 69 16515404062571040605 20554085 129 18410845564898533418 21095086 128 12751242497749779052 21150785 3 15626222424613340520 220451 1 14129063633623358875 22224240 67 17418091027379851902 23035841 295 12396301465137150233 23081809 10 16988851531513017051 23559900 14 18341891926861702369 300161 21 18409730659738708930 4325135 7 15697998539580329944 59755656 520 15502377855231267899 636775 8 12895067457805880109 8209 1 17704355467649972744 > <PUBCHEM_SHAPE_MULTIPOLES> 376.07 28.79 1.35 1.09 0.04 0.49 0 -10.12 0.01 -0.05 0.02 0.03 -0.15 1.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 697.259 > <PUBCHEM_SHAPE_VOLUME> 239.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009155: 1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[2-[(1,3-dimethylbutylidene)amino]ethyl]-
