197247
  -OEChem-05082416433D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.5023   -2.0222   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -1.0739   -1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -1.6311    0.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -0.5619    1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.3350   -0.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    1.0658    0.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -1.3422   -0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0962   -0.3657   -0.5216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2250   -0.6508    0.5853 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7145    0.3845    0.6782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8689    0.4183   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    1.3310    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    2.1133   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -2.1252    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    0.3465   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -0.2092    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346    0.9708    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -0.0436   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    1.1813   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.7955   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767    1.8148    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -2.7385   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.7216   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    1.4709    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.9268    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -0.0655    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9524    1.7081   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    2.8999   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013    2.5742    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    2.8122   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  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 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197247

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.27
12 0.28
13 0.27
2 -0.68
22 0.4
23 0.4
24 0.36
25 0.4
26 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.9
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
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 5 donor
1 6 cation
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003027F00000001

> <PUBCHEM_MMFF94_ENERGY>
26.4656

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.924

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16900738112792801523
10149128 76 18411417293633114517
12932764 1 17458344121886085231
13571099 52 17845068741027093969
13618510 140 18413109441917797317
13839132 238 18409173241797629844
14614273 12 17557982020230040262
14648413 74 18338529563952436350
15279308 100 18338526248190211268
15775835 57 18040435468819374993
15852999 172 17274240804136595046
16945 1 18189046499906389395
18186145 218 18127975205084888337
19973954 147 18410863178226707713
201361 129 17894346709486145432
20233049 118 17971481701939034404
20605781 55 18342448274891564369
20653085 51 18343304738825679311
21524375 3 18339348687483461129
21947302 44 18198060283583261453
22959321 28 18046916149309234409
230 275 18199743648627941809
2748010 2 18271539649003055903
3060560 45 17771337574628352311
6333272 397 18334856087499619713
94968 8 9078528461270939641

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
5.09
2.29
1.14
2.35
0.55
-0.06
3.62
-0.27
0.44
0.5
-0.44
-0.4
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.101

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$