65150
  -OEChem-10181909233D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.4272    1.5642   -1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    1.1669   -1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.2484    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -2.4367    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    2.4984    1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -2.2673    0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.0585    0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.5177   -0.7016 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5291    0.8934   -0.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8815    0.3248    0.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2966   -0.1699    0.4947 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3398   -1.5152   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.5515    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -1.2209   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -1.2138   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.3764   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    1.8431    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -0.5122    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -0.2935    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -1.4293   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -1.9357   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    0.8517   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    1.5778    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    1.6626   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    1.4070   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -0.4473    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -3.2792    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -2.2244   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104   -0.8696    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -0.5512   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65150

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.36
11 0.28
12 0.28
13 0.45
14 0.57
15 0.06
2 -0.68
22 0.37
23 0.06
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.73
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0000FE7E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.1956

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18270969071736291067
10618630 7 18412542119713795563
11769659 78 18411132511336257755
13705890 14 17604988307175939243
14178342 30 18267858385742740538
14350558 41 18335980951760025374
15001771 113 18410015420375463408
15375462 189 18269284632607298547
16945 1 18339653342045266457
18186145 218 14563078282472089141
20201158 50 18334852869931006475
20369508 70 17985822877377540943
20645477 70 17967809509222554927
20671657 53 17749096794775837367
20711985 344 17701009649899152521
23419403 2 17981289525989939309
23500284 5 18411425011789494619
23532345 11 18199178508325517866
23559900 14 18200866297344768224
23598294 1 18058190382874618689
2748010 2 16677824714499551260
53812654 72 18195245512209651016
6338986 31 18341048609648010347
6992083 37 18047764706066717144

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
5.86
2.41
1.19
1.09
0.3
-0.21
3.58
0.08
0.32
0.52
-0.21
-0.68
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.187

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$