439391
  -OEChem-09232116273D

 18 17  0     1  0  0  0  0  0999 V2000
   -1.5530    1.7577   -0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -1.4391    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.6924   -1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -0.7135   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.1931    1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.6493    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    0.7993    0.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9230    0.0761   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.5035    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.1271   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    1.6342    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    0.0097    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    1.1714    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.7592   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.8977   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.9241   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -2.2946    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -0.8140   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
439391

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
12
23
24
26
5
10
13
2
7
4
22
8
19
27
15
25
16
17
14
6
11
21
20
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.66
16 0.4
17 0.5
18 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
7 0.34
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 9 anion
3 3 5 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>
0006B45F00000001

> <PUBCHEM_MMFF94_ENERGY>
5.7944

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.72

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17917700331806203864
12716758 59 18266175028665671408
12897270 3 18114184159122287774
12932741 1 18131067087416276692
12932764 1 18337677412576573080
20201158 50 18273209811429096214
20653085 51 14635139093308626911
20711985 344 18337951182150118961
29004967 10 17561083618067414296
3248919 1 18113900451005254294
369184 2 16845574197103857273

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.52
1.24
1.05
2.53
0.17
0.04
-1.2
-0.44
-0.73
-0.06
-0.03
-0.11
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.649

> <PUBCHEM_SHAPE_VOLUME>
107.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$