160128
  -OEChem-05082405183D

 23 22  0     1  0  0  0  0  0999 V2000
    0.4657    1.2442   -0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -0.7141   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    1.3044    0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.9141    0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    0.2753    0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3876   -0.9351   -0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9437   -0.0547    0.4271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8187   -0.5197   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.1583    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    0.1555    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    0.7611    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.4153   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.7557    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -1.3933   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.1619   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    1.8534   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    1.6935    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    0.8451    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -2.3051    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -2.6982    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    0.8076   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.4526    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.0702   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160128

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
16
7
11
5
6
9
14
17
2
12
3
4
13
15
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.45
19 0.36
2 -0.68
20 0.36
21 0.4
22 0.06
23 0.4
3 -0.57
4 -0.99
5 0.28
6 0.27
7 0.28
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002718000000001

> <PUBCHEM_MMFF94_ENERGY>
12.8122

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17676491648542801081
12897270 3 9871478607601908385
14325111 11 18344144791347163657
14390081 3 18059850701029738625
15310529 11 17059769035092956719
15775835 57 18202003218253938289
18511873 20 17988362546714617274
20645464 45 18338228362291110026
20653085 51 17846227643615626307
207724 885 18113617897659403956
21028194 46 18343028782908246331
21040471 1 18408326609164831687
23235685 24 18334296456980612903
29004967 10 15357966863540066556
3248919 1 18264480848940702230
369184 2 17489589012542738999
5084963 1 18411985779967847631

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
4.3
1.48
0.92
0.11
0.15
0.06
-1.51
-0.58
-0.21
-0.18
0.09
0.02
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
339.438

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$