58042466
  -OEChem-04262404023D

 23 23  0     0  0  0  0  0  0999 V2000
   -0.3926    2.6177    0.1464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -1.3188   -0.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.0120    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.1745   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.3040   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -1.3899    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -0.0443   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    1.0099    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.7388    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -1.5440   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.5600    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    0.7359    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.5565   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    1.1484   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -0.4003   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    1.3172   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759    0.2288    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -2.1639    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -1.5738    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -1.5107    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    1.5279    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -2.5730   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161   -0.7948    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58042466

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.18
10 0.16
11 -0.15
2 -0.62
21 0.15
22 0.15
23 0.15
4 0.14
7 0.17
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0375A86200000001

> <PUBCHEM_MMFF94_ENERGY>
22.0871

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201435904328628081
12932764 1 18333449824680007348
13024252 1 16732984219504956709
14993402 34 18341327872785116119
15076042 46 18194115222803871610
15375462 189 18260834833759553867
15775835 57 18411706443621093656
16945 1 18412543176138197621
20645464 45 17632583738077006670
20871998 184 18202004347608758647
22445834 79 18188206507509263586
23236772 104 18259988184263131274
23402539 116 18130497579242726783
23552423 10 17904763624181032365
23598294 1 18338801095911234025
2748010 2 18269829985778988637
29004967 10 16298106488409227110
3312278 4 18260550047394855610
369184 2 18335697221951728091
5084963 1 17773316725353983622
54338 74 18412256264028334785
75552 356 18413110579983247841

> <PUBCHEM_SHAPE_MULTIPOLES>
223.26
4.57
2
0.83
2.6
0.99
0.02
-0.83
0.51
-0.67
0.19
0.2
-0.11
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.91

> <PUBCHEM_SHAPE_VOLUME>
133.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$