22933
  -OEChem-04232412463D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.2503   -0.3484    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.1972   -0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.6605    0.2493 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1167   -1.5522   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.5600    0.7996 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4584   -1.2040   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.4360    0.2133 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8312   -0.3009    0.0136 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.8904    0.0657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8051    0.8744    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    1.0535   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    1.7268    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    1.8344    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.7141    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    1.2719   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    1.8833   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    0.1442   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  4   3  -1   5  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
22933

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
30
50
15
14
26
48
41
20
28
40
36
44
3
13
5
47
29
32
23
17
37
34
22
51
31
35
25
33
39
27
1
4
45
49
38
6
52
18
24
9
19
10
8
43
16
42
11
7
21
12
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.27
10 0.28
2 -0.27
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 1.03
8 1.03
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000599500000002

> <PUBCHEM_MMFF94_ENERGY>
31.6501

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.439

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16877664564999731032
12932764 1 17822005363848695928
14325111 11 18343865528151958008
14577589 140 18272088292810849983
18186145 218 12396293729848250504
20201158 50 18412827949739774174
20281407 28 18335423460683481626
20653085 51 7853579036369998855
21028194 46 9727639414082210984
21293036 1 13695878033800890036
22485316 2 18411416202668976530
8030462 33 15791734057974781432

> <PUBCHEM_SHAPE_MULTIPOLES>
181.2
5.78
1.25
0.9
1.75
0.17
0.22
2.16
-0.33
-0.46
0.21
0.1
-0.24
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.23

> <PUBCHEM_SHAPE_VOLUME>
112.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$