69267
  -OEChem-05102404483D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.2178   -1.2404   -0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.1330   -0.2117 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.8067    0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -0.5606   -0.0296 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4571   -0.0322    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -0.6662    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    0.0842    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    1.3521    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -0.8341    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    1.4685   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    2.1024   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.7468    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    1.8575    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -1.7258    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -0.2485    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    2.0851   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    3.1801   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -1.7579   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
69267

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
11 -0.15
12 0.15
13 0.15
16 0.15
17 0.15
18 0.4
2 -0.52
3 -0.52
4 0.91
5 -0.14
6 -0.15
7 0.13
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00010E9300000001

> <PUBCHEM_MMFF94_ENERGY>
29.3487

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411691089223916656
11206711 2 18333734606560100637
14128692 85 18342742965535041453
16945 1 18264496246140164441
20201158 50 18261392294808314475
20645477 70 18195522825959579855
20871998 184 18200877262237941351
20871998 22 18342190950499972495
21040471 1 17688311187924822568
23552423 10 18115035082512083378
241688 4 18336265660905392353
2748010 2 18338234856107607724
369184 2 18264773155745981032

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
4.19
1.91
0.67
0.27
0.56
-0.01
-2.16
-0.41
-0.04
-0.06
-0.25
-0.05
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.823

> <PUBCHEM_SHAPE_VOLUME>
116.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$