15825497
  -OEChem-12262200233D

 52 51  0     0  0  0  0  0  0999 V2000
   -4.1670   -2.9472   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -1.5276    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920   -1.8685    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -2.2387    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -2.5378   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -1.5288    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -2.0529    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -0.0053    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -2.7237   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    0.4234   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.8237   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    1.1987   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    1.3890   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    3.2270    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    3.4779   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -2.3124   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    1.7386    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    2.0021   -1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.9324   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    1.5301    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -2.1411    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -0.7839    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -3.3200    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -2.0614   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -3.6262   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -2.3123   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.7657    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -1.9475    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -2.2496    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.9653   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    0.3783    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    0.4368    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -2.4657   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938   -3.8116   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.0708   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.9122   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    1.5853    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    1.4140   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.2994   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.6139   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    3.7167    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    3.7015    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    3.0579   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    4.5593   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.2586    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    1.2395    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    1.6245   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    3.3367    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289    1.9792    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    1.9775    3.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    0.4611    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931   -2.6925   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 52  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  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
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  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 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 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  2  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15825497

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 -0.29
11 0.14
12 -0.29
13 0.14
15 0.14
16 0.66
18 -0.29
19 -0.29
2 -0.57
35 0.15
38 0.15
47 0.15
48 0.15
52 0.5
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 16 anion
4 11 12 13 18 hydrophobe
4 14 15 17 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F17A5900000001

> <PUBCHEM_MMFF94_ENERGY>
1.1924

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18052808157898862664
104564 63 18408604781897124446
10670039 82 18342465854667382598
10708813 3 18410300245506026592
12788726 201 18266468779049466876
1361 2 17615670853120209085
14100547 121 18339642218248826769
14251757 17 17242699131065812551
14464042 87 18340486767907181071
19734167 9 17908949203287189642
20261772 1 18263090933241801112
20765182 20 17830485815234454697
20765182 5 18411698824217313041
21315764 21 17607794317027464605
266924 78 16230016104091878924
5282274 181 18193840332196603004
6287921 2 17623587353961295737
6438718 38 18202284697282815374
7064713 232 18199192789028739985

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
8.43
5.19
1.74
3.32
0.59
-0.58
1.25
-2.94
-5.15
1.37
-0.86
-0.58
-3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.125

> <PUBCHEM_SHAPE_VOLUME>
250.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$