419
  -OEChem-04262419133D

 17 16  0     0  0  0  0  0  0999 V2000
    1.2111    1.8814    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -1.7230    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.5403   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -1.5081    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    0.7644    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.5320   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.8004   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    0.8159    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.4743   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -0.2924   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -0.2725   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -1.0755   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.0840    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    1.8011    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -1.2806   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -1.6973    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264   -1.4773    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  3  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
11
22
8
9
3
2
25
15
16
21
18
7
12
17
27
14
13
26
10
4
6
23
5
24
19
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.14
11 0.71
14 0.15
15 0.15
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.65
5 -0.57
6 0.12
7 0.49
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 anion
3 2 3 9 anion
3 4 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000001A300000001

> <PUBCHEM_MMFF94_ENERGY>
15.7439

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.98

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18059857250960243134
11062470 55 18412263925986279225
12032990 46 18412267198994133862
12932764 1 17313089861592189249
14251717 144 18409164450015639430
14252887 29 17988933266633285070
14325111 11 18410575106343676197
15477762 27 18336828692394230414
177051 138 18273215322067322367
18186145 218 14057012610869530430
20201158 50 18407761434434298851
20281407 28 18409169895939049832
20281475 54 18408608054092420183
20645477 70 18340483378845785911
20871998 22 18128542574459417686
21501925 9 18341043120542565145
22485316 2 18409726253096624682

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
6.96
1.5
0.57
1.62
0.01
0
2.26
0
-0.41
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.552

> <PUBCHEM_SHAPE_VOLUME>
116.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$