99558
  -OEChem-04192422153D

 22 21  0     1  0  0  0  0  0999 V2000
    0.8720    0.3024    0.6003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    1.5206    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    0.8570   -1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.7513   -0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.0186   -0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -0.6920    0.4308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2734   -1.0001    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.3734   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    0.5371    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075    0.6182   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098   -0.6458    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.9502    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -1.0875   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -1.3720    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.4699   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    1.5367   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.6422    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -1.5944    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -2.6483    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.9360    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849    0.5698   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060    2.3619    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99558

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
45
43
9
4
30
31
23
24
13
16
62
39
6
59
21
10
22
41
19
28
36
2
54
42
34
37
51
7
12
38
14
25
56
33
61
18
46
52
49
60
44
17
29
27
32
47
5
40
11
35
48
50
53
3
58
8
57
20
15
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.66
18 0.36
19 0.36
2 -0.65
20 0.36
21 0.36
22 0.5
3 -0.57
4 -0.99
5 -0.99
6 0.33
7 0.23
8 0.23
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000184E600000001

> <PUBCHEM_MMFF94_ENERGY>
7.2229

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17894907421603206968
14325111 11 18410856564425490818
15775835 57 17968091988867801736
18186145 218 18408604747616448776
190213 19 14490190514453384906
1986462 14 18410295826353879174
20645464 45 18412270514455561895
3248919 1 18271515417003358618
528716 315 18412829100933141976
6333449 129 18410572894335311494

> <PUBCHEM_SHAPE_MULTIPOLES>
187.94
6.95
1.34
0.87
8.3
0.14
0.11
-0.73
0.78
-1.38
-0.07
-0.36
-0.2
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
333.152

> <PUBCHEM_SHAPE_VOLUME>
123.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$