155791
  -OEChem-03252317463D

 41 43  0     1  0  0  0  0  0999 V2000
    3.3729    1.1048    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    2.1005   -0.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.1815    0.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3184    0.0375   -0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7565   -1.3264    0.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0848   -1.4594   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    1.4275    0.1380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3166    1.1999    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    0.3697   -0.7427 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1878    1.1145    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -2.2183   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    0.7352   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -1.1027   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.3006    1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -1.7872   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    2.7826   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -3.4603    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.3995   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -1.4563    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -1.7092   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -2.1507    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.0325    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    2.2097    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    0.5968   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    1.8341    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.1274    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    0.2918   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    0.6806   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987   -1.3255    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -1.5281   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    0.0164    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -0.2733    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    1.3581    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -2.6860   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -1.1774   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    3.0468   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.8276   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    3.5530    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -3.7941    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -4.1741    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    2.5205   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155791

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.09
11 -0.25
12 0.28
13 0.09
15 0.14
16 0.09
17 -0.3
2 -0.68
24 0.1
39 0.15
40 0.15
41 0.4
5 0.12
7 -0.04
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
4 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0002608F00000002

> <PUBCHEM_MMFF94_ENERGY>
43.2229

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17476648581138509798
12654215 9 18264765454864195212
12730499 353 18335700495523955269
13140716 1 18413675711817284626
13464514 151 18120651336214330957
13897977 150 18341617044021402599
14251711 518 17767418884758469282
14251745 187 18338789009994789980
14817 1 15901018014293338811
15852999 172 18056736931576638992
16945 1 18267870484212081659
17775402 16 18122909724455016159
18186145 218 18342466940782087324
18219364 16 18336839614649032107
18981168 100 16590260875921883189
20511035 2 17985262117714781886
20645476 183 18116420621723933786
21524375 3 18269272520425165670
21947302 44 18272092746475761878
22112679 90 17262447201804033522
22802520 49 18116717313843886797
2334 1 18269838777439848010
23559900 14 17987245598617436960
238 59 18196345161445101837
25 1 18342746203771493150
257057 1 17473816230506182002
2748010 2 18341341088204521194
2803657 2 17548709482201067670
2897 32 18270413680577138152
353137 74 18199755755956074505
5262128 65 17630342847622821478
81228 2 17475221883223784163

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.81
3.19
1.17
1.09
1.5
0.1
-2.39
-0.9
-0.92
-0.06
0.35
-0.25
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.052

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$