42993379
  -OEChem-04262421553D

 34 36  0     0  0  0  0  0  0999 V2000
   -1.8371   -0.3061    1.6034 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -1.4334    1.6240 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -1.0090   -0.5836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599    3.3097    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    2.6748   -1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.2769   -0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.7975    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    0.4525    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -1.7537    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -1.5452   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    2.8550    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.2554    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.3988    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -2.9851    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -2.6084   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    0.3691    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.6153   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -4.0207    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -3.8370   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    2.9176   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -0.4444    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    0.8020   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.2279   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    2.6121    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    3.8589    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    3.3138    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -3.1358    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -2.4757   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    0.1903    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    2.4137   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -4.9819    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -4.6539   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    0.9700   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421    3.3630   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42993379

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
37
20
40
25
23
19
5
22
27
10
35
21
30
38
4
36
33
26
3
32
14
13
39
2
9
17
31
15
16
41
8
6
18
34
28
7
24
11
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.23
11 0.2
12 -0.18
13 0.03
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.66
21 0.19
22 -0.15
23 0.19
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.09
8 0.33
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 20 anion
5 1 6 8 9 10 rings
6 13 16 17 21 22 23 rings
6 9 10 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
029006E300000001

> <PUBCHEM_MMFF94_ENERGY>
55.3358

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17679607556990283282
11578080 2 17845086462205252025
12403259 327 14402972943790798438
12553582 1 17979638158272012946
12643181 29 18124044430121671206
12788726 201 18336261331710057819
13257819 37 18263937552984702037
133893 2 17189542966838551545
13583140 156 13757815722843200151
13681431 1 17397541391179998085
13931106 250 18342165687438877905
15664445 248 17546166762809593845
16752209 62 18411409601335878153
1813 80 17837227226061875087
20028762 73 18273213072248355341
20291156 8 17983023537351835618
20567600 347 17983291530716296341
20602899 9 18128822953966520297
20645476 183 18262520273569109508
21731516 1 18197217168602467034
2255824 54 16754655911531910317
22849339 104 18197240099575259958
22907989 373 18336835272479794501
22956985 138 17398108254149293731
23366157 5 17112140638193402737
23419403 2 12746389360408198301
23559900 14 16969978749941615035
23598288 3 18335432274114641476
23728640 28 18339634530162337370
3027735 51 18202275884342616839
314173 41 17617662501989636335
340366 18 18117014199458570852
352729 6 18266750073405604745
4017518 198 17838319793208243902
59025328 239 16980928687342013351
70251023 43 18121507005622090274
7097593 13 17407692069695497699
81228 2 18192132996966493425
9953998 17 18049974759980155818

> <PUBCHEM_SHAPE_MULTIPOLES>
445.91
7.07
5.03
1.42
7.11
2.15
0
-4.65
-0.59
-6.55
-0.82
-0.11
-0.38
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.511

> <PUBCHEM_SHAPE_VOLUME>
247

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$