77883
  -OEChem-06191315373D

 25 25  0     0  0  0  0  0  0999 V2000
    4.5152    0.0055    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    0.0026    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    0.0029    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.7254    1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -0.7260   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    1.4158   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.2046    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    1.2113    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -1.2039   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    1.2121   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    0.0045   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.0052    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716   -0.7019    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -1.7797    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -0.2542    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -1.7805   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.7023   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -0.2554   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    1.3558   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.9896    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    1.9891   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.1561    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    2.1764    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -2.1533   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    2.1619   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77883

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 -0.15
11 0.07
12 0.48
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
4 2 4 5 6 hydrophobe
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001303B00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3101

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413390942922138006
11132069 177 18201712951542203144
11401426 45 18342166765749923844
12032990 46 18409176506289487154
124424 183 17894621552584776042
12932764 1 17988922271078982035
13024252 1 12251901499671334421
13214271 11 18408044000538112605
14325111 11 18410856555656136576
14993402 34 18271516567838342342
15775835 57 18202001001950287653
16945 1 18410575123328438022
17844478 74 18114191851646124321
18186145 218 17275107245311315752
19026448 4 15647050460941668862
19026448 5 15698002929284436474
193761 8 17690279739140354660
200 152 18272643589343585311
20201158 50 18333449828806267075
20645477 70 18129379289490983846
23402539 116 18272362058516319684
23402655 69 18196357149179249477
23463225 33 18334293124560835802
2748010 2 18195531385174701350
3248919 1 18040434395166870871
3312278 4 18336268959376692681
5084963 1 17988356082999742323
528886 8 18410288086516720313

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
6.14
1.37
0.88
4.05
0.18
0
0.07
0
-0.46
0
-0.78
-0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.448

> <PUBCHEM_SHAPE_VOLUME>
138.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$