15331
  -OEChem-05082413333D

 23 22  0     0  0  0  0  0  0999 V2000
    0.6505   -1.5774   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -0.6611   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.4179    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -0.0724   -0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    0.4889    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    0.4117    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.5326    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.3485    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    0.3715   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    0.2985    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    0.2035   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.0550    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.0629   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.1558    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516   -1.1879   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    1.5010    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.0954   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.4600   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    0.0685   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -0.1698    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.0593    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    1.3834    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217   -0.1918   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  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
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15331

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
24
18
2
33
21
16
20
13
6
8
25
28
26
3
10
14
4
34
7
15
32
19
27
35
23
31
11
29
22
30
12
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.27
11 0.66
16 0.37
2 -0.65
23 0.5
3 -0.57
4 -0.55
5 -0.42
6 0.06
7 0.06
8 0.57
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
3 2 3 11 anion

> <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>
00003BE300000001

> <PUBCHEM_MMFF94_ENERGY>
12.9159

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16008749108496682782
11062470 55 15140679193757499919
12932764 1 17489012800057283799
14325111 11 18410856551055149226
18186145 218 17561089102756397506
190213 19 17275103929227369385
1986462 14 18202006512451441837
20645477 70 16056890117433907772
21293036 1 17203605999561388123
22485316 2 10735877248773610516
23048698 100 16660361489222441928
23402539 116 18040987471628977143

> <PUBCHEM_SHAPE_MULTIPOLES>
198.8
8.1
1.04
0.87
1.37
0.09
0
-1.18
-0.07
0.51
-0.01
-1.11
-0.09
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
372.377

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$