4581
  -OEChem-04182400353D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.1802    0.0432    1.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.2960   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -0.1741   -0.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    0.4361    0.2163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2781    0.2427    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.3774   -0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    1.3417   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.0377    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    1.1603   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -1.2190    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -0.1200   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.4988    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -1.4506   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -0.0986   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.3456   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -1.9064    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    2.0248   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -2.2183    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    0.1577    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.6784   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    0.8120   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    0.5696   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  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 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4581

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 0.08
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.53
20 0.36
21 0.36
22 0.45
3 -0.99
4 0.42
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000011E500000002

> <PUBCHEM_MMFF94_ENERGY>
21.7851

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409169909203675380
11062470 55 17022901237613650559
11401426 45 18410001139973214020
12138202 97 16877941663510554723
124424 183 17385719184359405274
12897270 3 18335414681944382525
14128692 85 18059846316021012791
14325111 11 18337107964005342917
14911166 2 18335143098562314758
14993402 34 18343301474571400326
16945 1 18335993012291735232
20201158 50 18113336388317797227
21293036 1 18334293175746950710
23402539 116 15625935418214767685
23402655 69 18263070055648576517
2748010 2 18048047547185548914
29004967 10 18187656777480795640
5084963 1 18273492385875152256

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.33
1.2
0.88
1.58
0.09
-0.18
-0.56
1.04
-0.57
0.01
0.65
-0.02
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.833

> <PUBCHEM_SHAPE_VOLUME>
121.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$