57812776
  -OEChem-04192400453D

 25 25  0     1  0  0  0  0  0999 V2000
    0.0117    1.4056    1.6550 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.6263   -0.5343 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    1.9538    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -0.7906    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351    1.5192   -1.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.6259   -1.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -0.1579   -0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.4113    0.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5427   -0.3443    0.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6917    0.9304    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -0.6606    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.3380   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -0.5973   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -2.7554    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -1.2210    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.0419   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.7352    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.7609    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -1.3480    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -0.2185    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    2.5651   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -3.4410   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448   -3.3429    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -2.1972    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -0.9571   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57812776

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
43
68
62
53
23
21
64
58
16
54
20
27
59
39
10
67
45
2
44
34
41
11
61
57
50
48
18
22
40
35
6
42
36
47
33
66
28
32
37
55
26
52
46
31
30
60
13
12
29
63
17
49
8
7
15
19
14
65
4
51
38
25
5
24
3
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.46
10 0.23
11 0.23
12 0.66
13 0.66
14 0.23
16 0.36
2 -0.46
21 0.5
25 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.9
8 0.56
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 3 5 12 anion
3 4 6 13 anion
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0372272800000001

> <PUBCHEM_MMFF94_ENERGY>
27.9293

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.857

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18271240513210722258
12326174 3 17968086556087541952
12423570 1 13491327218689910336
12932764 1 17845934155995190249
13024252 1 15289618867342201320
14128692 85 18341901744692658458
14181834 199 18410007758560164934
14817 1 16090870421126966600
15375462 189 17988645267511620075
15852999 172 18043804510154489584
16945 1 18338520862348811680
18186145 218 17676481740443574347
20361792 2 18116439141681150506
20559304 39 18131636702916127667
20645477 70 18334564777021693783
20671657 53 18187927222923727522
20711985 344 17536583015940265416
21524375 3 16811805137030362148
22112679 90 17917168103622177056
228727 97 17843705453909409872
230 275 13912587395101246153
232386 152 17775005661076845583
23419403 2 17623521503380451232
23552423 10 18341902874105572555
23557571 272 17241040033045010775
23598291 2 18124904307182986545
4175511 335 18196639903243356501
68419 9 17771097966797800240
6992083 37 17837790936240072344
7364860 26 18341614849599037120
8030462 33 18270697457535182009

> <PUBCHEM_SHAPE_MULTIPOLES>
267.35
5.02
2.26
1.45
1.12
0.04
0.27
-3.97
-0.12
-1.92
-0.07
0.15
0.48
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.931

> <PUBCHEM_SHAPE_VOLUME>
165.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$