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Showing structure for CHEM020051: Amineptine
34870 -OEChem-09292110133D 52 54 0 0 0 0 0 0 0999 V2000 9.1751 0.7635 -0.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 -0.4666 0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.8649 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 0.2969 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 1.0977 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 -1.2032 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 -0.1165 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 -0.8717 -1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 0.9287 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -1.7589 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 0.2513 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 0.8693 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 0.2493 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 2.1281 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 -2.0678 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.8128 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1359 1.7720 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 -3.1542 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5941 0.2448 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5868 2.9526 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -3.4521 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 2.7719 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -3.9954 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 0.7968 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1061 0.2858 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 0.4332 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 0.3826 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 -0.8420 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -1.4852 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -0.1894 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 1.8698 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.8241 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 0.3910 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 1.9523 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 0.7186 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -0.8364 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 0.4126 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 2.2989 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 -1.6671 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 0.6368 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 1.9019 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8100 1.6465 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -3.5959 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 0.4600 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 -0.8484 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 3.7309 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -4.1039 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 3.4042 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -5.0727 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 0.5003 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8131 1.8904 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 0.4334 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 52 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 34870 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 67 9 18 66 72 77 2 71 41 16 12 35 36 55 70 39 27 56 19 75 20 58 32 51 53 64 29 78 46 42 65 13 80 24 37 50 73 44 5 45 57 3 59 43 33 7 47 25 52 68 63 26 11 79 38 34 8 14 74 49 48 10 69 17 23 60 30 4 28 61 6 22 54 40 31 15 76 21 62 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.65 10 -0.14 11 0.27 14 -0.15 15 -0.15 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.06 25 0.66 3 -0.9 31 0.36 38 0.15 39 0.15 4 0.56 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 52 0.5 6 -0.14 7 0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 25 anion 5 12 13 16 19 24 hydrophobe 6 5 9 14 17 20 22 rings 6 6 10 15 18 21 23 rings 7 4 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 0000883600000001 > <PUBCHEM_MMFF94_ENERGY> 54.7092 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.743 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 14273742837326641536 11135926 11 17967806121147492946 11200772 48 18202001014608466212 11315181 36 16845573136653396480 12616971 3 16805329920524087868 12643181 29 18410572882320730912 12717326 25 18188788132423898954 15183329 4 18113610197685044346 15439362 3 18124035628915152519 16114785 44 15481576121277528643 17093844 174 18342455976479654008 18927931 339 18200039559464721862 21756936 100 18411141316541467337 220451 1 17821445764824106576 23081809 10 18041000696286877772 23523788 1 17534948214249915763 23559900 14 17561070419701843056 249057 3 18409450288975035180 4015057 19 17346308340844673705 4073 2 18411981399734176176 44389302 135 18262225627700617538 44802255 64 17676759907931886559 484985 159 18337955717773227275 531348 171 17918272065189421814 559249 180 18408884044686050602 58260988 114 16806183179743213723 59755656 520 18335136479885809997 6669772 16 18269844112264321447 6691757 9 18341901778941737809 9981440 41 18060423508202519951 > <PUBCHEM_SHAPE_MULTIPOLES> 497.77 19.12 3.79 1.44 69.16 3.49 0.2 -11.69 2.25 -7.92 -1.1 -1.63 0.41 -1.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1041.901 > <PUBCHEM_SHAPE_VOLUME> 278.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020051: Amineptine
