1374
  -OEChem-04182402103D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.1701    2.3297   -0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    1.2614    0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -1.2427    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172   -0.3556    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -1.3274   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.9789    0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0883    0.0986   -0.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3940    0.5240   -0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6224   -0.9748   -0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3944   -1.7702   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.4781    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    0.9683    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    0.2511   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    0.7606   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -1.2926   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -1.6855   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -2.8311   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.8802   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.5201    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.3357    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    2.8623    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    0.9504   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -2.1991    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.1918   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1374

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
12
5
9
7
30
19
25
29
14
28
24
10
11
3
18
22
21
17
31
27
2
26
4
15
13
23
20
8
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000055E00000001

> <PUBCHEM_MMFF94_ENERGY>
16.7341

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18269267980876504659
12423570 1 11288255269076531438
12524768 44 18340776969946006087
161256 15 18340778026618769788
16945 1 18195525891769228230
18185500 45 18338512074882439358
21040471 1 18269561696351564926
23235685 24 18342738563014254021
23552333 60 18411422791106591360
23552423 10 18189910711798209885
241688 4 17404032417903286010
2748010 2 18411986853372061775
29004967 10 18187655716507958825
5084963 1 17844532106280506562
528862 383 18334853943661774171
66348 1 18340491178521836077

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.42
1.93
0.78
2.18
0.36
-0.08
-0.1
-0.46
-0.55
0.18
-0.21
-0.16
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.918

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$