29987725
  -OEChem-05231306323D

 32 31  0     0  0  0  0  0  0999 V2000
    1.7814   -1.7001   -0.2956 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    1.0193    0.1048 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.0719    1.6582 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -1.6293    0.1421 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126    0.0904    0.1019 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.5162    1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745   -2.4764   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -1.3044   -1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788    1.1106   -1.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    0.1309    0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -2.4559    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    2.3465    0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    0.3855   -1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.1821    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.1002    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    0.6584    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    1.1899   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    1.9788   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    0.4493   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -0.2875    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.0047    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.4937    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.8478   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.3554   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    2.3709   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    2.8302    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -1.0911    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    1.1570    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -3.3887   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591   -2.0036   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.6999   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    0.5422    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  2  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29987725

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.24
10 -0.77
11 -0.7
12 -0.7
13 -0.57
14 -0.73
15 0.28
18 0.3
19 0.57
2 1.24
20 1.08
27 0.4
28 0.37
29 0.5
3 -0.34
30 0.5
31 0.5
32 0.5
4 -0.34
5 -0.34
6 -0.68
7 -0.77
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 11 anion
4 2 9 10 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
01C9938D00000001

> <PUBCHEM_MMFF94_ENERGY>
-43.5415

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.985

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060131072743205921
10618630 7 18409732820602721789
12553582 1 18272358794083068973
12596599 1 17988376888159603375
12596602 18 17417265350346120083
128620 24 18187365436901019437
13224815 77 18410853235588407497
13296908 3 18334293120112939789
13533116 47 17346602924968529679
14251739 40 15864341442012191344
14252887 29 18335146396933843105
14386348 63 18260550022194556179
15375358 24 18261103076569889489
15375462 189 17918268762122304305
15635459 17 18334295379207637329
17349148 13 14996281418161139425
18186145 218 17604147008802845625
20281475 54 18343015580284390369
20645477 70 18337095788163254117
212847 35 10807937076321061561
21503847 285 15338832092751875328
221490 88 18266460902053026246
23557571 272 17385719162869167189
23559900 14 18189611648893472932
2871803 45 18334854970507221455
3323516 105 18272662224921703244
474229 33 18410291449797898800
58051976 378 18413106160578120220
9882013 296 18342457054004709673

> <PUBCHEM_SHAPE_MULTIPOLES>
345.53
9.29
2.26
1.34
7.98
0.73
-0.15
0.17
0.94
-1.7
-0.14
-0.16
0.03
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.654

> <PUBCHEM_SHAPE_VOLUME>
214.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$