68614
  -OEChem-06042102363D

 23 22  0     1  0  0  0  0  0999 V2000
   -2.0594    1.3710    0.0599 F  -1  0  0  0  0  0  0  0  0  0  0  0
    0.4373    1.6493   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -0.7351   -1.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -1.5249    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.0832   -0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -0.3349   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.3811    0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6261   -0.4783    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9208   -0.2767   -0.0929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9363    0.1453    0.6488 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1581    0.5873    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.7008    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.5465    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -1.4517    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -0.4924   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    0.3058    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    1.5581   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    0.7378    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    2.2695    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -1.4230   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.3435    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -1.6882    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0657    0.4844   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 22  1  0  0  0  0
M  ISO  1   1  18
M  END
> <PUBCHEM_COMPOUND_CID>
68614

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.34
10 0.4
11 0.28
12 0.45
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.06
23 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00010C0600000001

> <PUBCHEM_MMFF94_ENERGY>
21.1259

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131074843736680279
11062470 55 15285356236411919467
12032990 46 18341058466576862170
12932764 1 17774990289420411962
14325111 11 18412546474694206049
14993402 34 18273494589277699807
15310529 11 18410007710909271010
16945 1 18261407675107060137
190213 19 18413110575962561194
20201158 50 18040156223078202314
20645477 70 18262792965501535427
21293036 1 18411420626437675678
22485316 2 18040148534965507514
23402655 69 18336256856612578725
3248919 1 17095536075256095906
5084963 1 18272653458888164337

> <PUBCHEM_SHAPE_MULTIPOLES>
210.33
6.38
1.21
0.79
0.73
0.19
-0.08
-0.67
-0.37
0.12
0.03
-0.13
-0.11
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.873

> <PUBCHEM_SHAPE_VOLUME>
127.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
