31209
  -OEChem-10241505113D

 33 33  0     0  0  0  0  0  0999 V2000
    1.8178    3.4983   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.0181   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -1.0446    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.8274    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -1.8604   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    1.7911    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -2.8613    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    1.5759   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    0.3324   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    3.1391   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -0.6426   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    0.1460    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.8250   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -1.0364    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.0219    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.6530   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -0.5481   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -0.5215    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -1.7230    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.1518    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.3741    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -2.3959   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -1.1891   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537   -3.5666    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -3.4342   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -2.3531    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    2.3513   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    3.8179   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.5019   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    0.9058    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -2.5924   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   -1.1900    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -2.9425    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31209

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
27 0.15
28 0.06
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
6 -0.12
8 -0.18
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000079E900000001

> <PUBCHEM_MMFF94_ENERGY>
24.1995

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18049725118372113730
12553582 1 18411703162466961670
13533116 47 18125724737054430707
15279307 12 17624139695150291263
15375462 189 18340499961851314796
20291156 8 18409451354084336718
20645477 70 18047172318839978919
20871998 22 18410009961561986888
21665056 4 17257371839192514694
22445834 79 17983584288661439201
2255824 54 18049446147256315964
23530152 11 17328021482684485396
23728640 28 17615956717125773538
27216 239 11023526030535115679
458136 41 17831312948557648016
7097593 13 18271815678177597633
7364860 26 18195529413811352328
81228 2 18051394194045211272

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.99
3.78
1.02
5.47
2.63
-0.01
-8.21
0.82
2.57
-0.31
-0.64
-0.28
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.163

> <PUBCHEM_SHAPE_VOLUME>
178.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
