127
  -OEChem-06042102273D

 19 19  0     0  0  0  0  0  0999 V2000
   -3.7820    0.0097    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.0455   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    0.0954    1.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.0173   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.0270   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -1.2200   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    1.1947   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.2105    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    1.2040   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.0014    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.0152    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    0.8343   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041   -0.9301   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -2.1709   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    2.1387   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003   -2.1543    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    2.1512    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -0.9081    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -0.0175    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
11 0.66
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.5
2 -0.65
3 -0.57
4 -0.14
5 0.2
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
6 4 6 7 8 9 10 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>
0000007F00000001

> <PUBCHEM_MMFF94_ENERGY>
20.942

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412544327395245677
11031198 65 16558757818991975388
11062470 55 15357697487301534541
11769659 78 15936694869155176659
12932764 1 17846489318819541174
13024252 1 14707207704032640565
15310529 11 16226044504919971623
15775835 57 18342458127572726906
16945 1 18410298012423459815
20645464 45 17918277545135064007
20653085 51 14907892812338428832
20871998 184 18200036273340175303
22445834 79 17749101158684104418
23402539 116 18273206500594633517
23552423 10 17608943314862353293
2748010 2 18048890597842191151
369184 2 17489863843146897159
5084963 1 18271537402640175612
6333449 129 17917987304473110671

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.26
1.17
0.9
1.7
0.01
-0.12
0.01
-1.12
-0.62
0.1
0.43
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.821

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
