676454
  -OEChem-04232410213D

 18 18  0     0  0  0  0  0  0999 V2000
    3.7254    0.3990   -0.6398 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    0.7084   -0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.0616    0.9886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    0.3528   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    1.3039    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -0.9548   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    0.9474    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -1.3112   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.3601   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -0.0239    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977    2.3258    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -1.7105   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    1.6823   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.6879    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -2.3281   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -0.6374   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -1.6065    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -1.3188    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676454

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
12
6
8
11
7
10
4
5
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.38
10 0.5
11 0.15
12 0.15
13 0.37
14 0.15
15 0.15
16 0.15
17 0.37
18 0.37
2 -0.55
3 -0.8
4 0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000A526600000001

> <PUBCHEM_MMFF94_ENERGY>
35.6235

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.334

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17989198274393932177
12932764 1 18335135388753334632
13024252 1 16081088186502124101
14144814 61 18410854347895195016
14325111 11 18412265008360261828
14993402 34 18408323293534410581
15310529 11 17530960263419924604
15669948 3 18343014519010853942
15775835 57 18335707108924381928
16945 1 18272646835943033589
20645464 45 17202747276796040738
20871998 184 17988365987152525607
23463225 33 18264766571724841370
23552423 10 18191021420416451469
29004967 10 16153428337400141396
369184 2 17895191082544074361
8030462 33 18335414686144488590

> <PUBCHEM_SHAPE_MULTIPOLES>
199.68
5.46
1.32
0.78
3.62
0.04
-0.05
-0.12
0.42
-0.61
-0.05
0.33
0.1
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.297

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$