25271767
  -OEChem-12292200183D

 51 53  0     1  0  0  0  0  0999 V2000
    0.9028   -2.2328    1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.3794   -0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -1.9027   -1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    0.5976    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    0.0169   -0.2771 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7440   -0.8509    0.7209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7930    1.5523    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    0.9128   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    0.3575   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -1.9022    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    1.4142   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    1.6194   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    2.4633   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -3.2496    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.6042    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -1.9017    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -2.5769   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -1.4951   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   -0.7357   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.7709   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    1.3165    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    1.6040   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    2.6951    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186    2.9825   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    3.5281    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.1305   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -1.1362    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    1.6842    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191    2.5360    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.2148    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    0.7349    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    0.3227   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.9665   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -0.3463    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098    1.6259   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397    2.5758    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    0.8317    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    3.4475   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944    2.4993   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    2.2807   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -3.7705    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -3.9997    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -1.7151    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -2.9682   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -1.0993    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368   -0.9373   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    0.6784    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    1.1913   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    3.1199    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    3.6312   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    4.6015    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  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  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25271767

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
52
32
72
64
24
45
84
71
20
40
21
49
6
81
33
10
41
19
23
9
46
42
39
73
83
79
103
29
55
78
35
30
88
47
7
76
97
12
77
89
67
5
28
86
57
44
15
101
59
80
34
53
3
31
82
95
18
99
91
27
60
22
48
63
94
50
36
74
100
68
54
14
92
37
61
75
105
104
1
43
69
4
56
98
93
96
26
25
58
11
85
13
17
65
62
16
102
66
38
90
51
70
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.43
10 0.72
11 -0.28
12 0.14
13 0.14
14 0.46
15 -0.18
16 -0.15
17 -0.01
18 -0.04
19 0.32
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.1
27 0.1
3 -0.28
34 0.15
4 -0.19
43 0.15
44 0.15
47 0.15
48 0.15
49 0.15
5 -0.06
50 0.15
51 0.15
6 -0.1
7 0.09
8 0.09
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
3 11 12 13 hydrophobe
3 4 7 8 hydrophobe
5 3 15 16 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
01819DD700000002

> <PUBCHEM_MMFF94_ENERGY>
44.1483

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18339639048504764644
10871710 139 18411415133776020895
10928967 22 8788874243594767017
10937287 8 18337951195198622467
11014199 57 17832144196575374327
12422481 6 17823964650888680402
12596602 18 17095798919002293587
13177829 73 18336827589231187516
13944108 23 17477206029276598993
14251757 5 18338801242029792448
14251764 75 18196943167101635897
14347329 18 18409448124511491296
14713325 29 18262246637166372403
14765038 42 18129963186300789657
14790565 3 18334298703807885860
14848178 96 18266171739005468153
14931854 50 18272926094917567125
14950920 106 13623540059976513037
15163728 17 18130797711320533695
15629462 23 16772412638385814736
18608769 82 18337960120457350443
18927931 339 8862947190563922457
21279426 13 18342184324061825710
21458453 9 12180417923738759820
21860390 5 17553192208683493383
21864079 5 18265607694136437083
22393880 68 17988357186906713746
5048184 11 18339078190380005025
5283173 99 18270119149390854592
6299153 45 18261384504597320698
7288768 16 17894633651729559291
7808743 9 18335983150688426355

> <PUBCHEM_SHAPE_MULTIPOLES>
496.88
13.46
4.44
1.34
13.29
0.21
-0.03
-13.04
2.25
-3.68
0.17
-0.34
-0.3
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1048.755

> <PUBCHEM_SHAPE_VOLUME>
283.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$