27790
  -OEChem-10171914233D

 17 17  0     1  0  0  0  0  0999 V2000
   -1.1586    0.7375    0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    0.8094   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428   -0.8299    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.4628   -0.1441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -0.1856    0.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6425   -1.2524   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -1.0083   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    0.2648    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.0858    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.9159   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -0.5623    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -2.1291   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    1.2192   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -1.6079   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    0.7852   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    0.5943   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    1.9756   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27790

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.06
12 0.15
13 0.37
14 0.15
2 -0.57
3 -0.57
4 -0.73
5 0.72
6 -0.29
7 -0.14
8 0.71
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00006C8E00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7491

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13614518558781297491
12716758 59 17704354363875195111
12897270 3 17632581569266137204
12932741 1 16630244809360201898
12932764 1 18271526497881695896
14325111 11 18408604764237161659
14390081 3 18337673130446842404
15310529 11 18040997362236870811
15775835 57 18334298677605468028
20201158 50 16630812101467485414
20279233 1 16343702144986836326
20653085 51 18334584520447841509
20711985 344 15983721952132516442
23552423 10 18122901190244125165
3248919 1 17822564010218396010
369184 2 17530681021900073851

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
5.15
1.14
0.82
1.78
0.17
0.02
-1.24
0.67
-0.23
0.08
0.24
0.03
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
373.617

> <PUBCHEM_SHAPE_VOLUME>
107.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$