25320777
  -OEChem-04262407563D

 54 54  0     1  0  0  0  0  0999 V2000
   -0.8434    3.9560   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    0.6168   -3.3008 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.6034   -1.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    3.4457    0.8624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4571    2.8013    0.2503 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0944    2.8526    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    1.5489   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    1.7168    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    1.1360    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    1.2104   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -0.0105    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.4901   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -0.6118    2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -0.0680    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -1.5639    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -2.3864    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.9119    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -2.0009   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -2.6111   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   -2.9504    1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -2.9892    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -1.6446   -2.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -0.4224   -2.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    4.0156    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006    2.9154    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    3.6478    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    2.4917   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    1.6343   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    0.7179    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    0.9187    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    2.1014    2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    1.9258    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184    0.7764    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    1.5858   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    0.3567    3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -0.7873    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376    0.3073   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.0215    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    0.1311    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -1.4272    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.3180    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    0.3076    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -1.9976    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -3.4544    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -0.9613    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.7450    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -1.1923   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -1.5529   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -2.9921   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -3.4802   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -3.7094    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -3.7636    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -2.1894   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -1.2997   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25320777

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
56
52
29
28
23
79
5
46
64
73
10
11
76
14
13
77
59
80
27
78
18
67
51
34
38
3
53
49
42
32
24
68
69
31
66
43
61
55
33
63
30
70
19
7
71
12
26
60
65
47
17
4
50
58
35
6
44
74
21
1
8
41
75
72
39
40
16
54
81
48
25
20
57
45
37
36
22
62
9
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.3
10 -0.29
12 -0.29
14 0.28
15 -0.29
16 -0.29
17 0.28
18 0.14
2 -0.9
20 -0.29
21 -0.29
22 -0.11
23 0.91
24 0.1
25 0.1
3 -0.9
34 0.15
37 0.15
4 -0.05
43 0.15
44 0.15
5 -0.05
51 0.15
52 0.15
6 0.09
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 18 19 21 22 hydrophobe
4 6 8 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01825D4900000002

> <PUBCHEM_MMFF94_ENERGY>
18.312

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 18263938656880798610
12467345 10 17458909344452167212
14123250 116 17614602192120681167
14251764 3 18131064922869089886
15721738 202 15142381357995458883
17921350 177 17978515561231781820
19777482 4 16687065590077083659
20397935 3 18260275173845980916
20600515 1 18334284358163995277
20764821 26 18338812181253323643
20905425 154 17839715111521731920
3493558 16 17762343518385844002
35225 105 18117811431082104766

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
5.92
4.73
3.17
0.08
2.37
2.48
-0.95
-2.67
0.94
-0.97
-3.1
-1.59
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.04

> <PUBCHEM_SHAPE_VOLUME>
277

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$