115123
  -OEChem-04262408183D

 24 23  0     0  0  0  0  0  0999 V2000
   -3.3278   -0.5679    0.5720 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -0.5002   -2.1618 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.0618   -0.2636 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.0513    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.3543    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.0980    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    1.1093    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    1.0030    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.5326    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -2.4806    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -0.3421   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.0576    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    1.1179   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    1.8400    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    1.0240    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.7947    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.5334    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    1.4419   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -2.9382   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -2.6293    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.9550    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -0.5104   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    0.6543   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -1.0789   -1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115123

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
10 0.28
11 0.23
2 -0.68
3 1.49
4 -0.55
5 -0.55
6 -0.55
7 0.28
8 0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001C1B300000003

> <PUBCHEM_MMFF94_ENERGY>
11.162

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16056871434389499105
12932764 1 18265071149388594537
15852999 172 17676765474003559427
170605 34 18201729482687001392
20082192 1 17630621019764354257
20645477 70 18340764862939763367
20653091 64 18270125591414127872
21524375 3 18129380578450716064
21730867 7 18186238441619091770
23235687 12 18058734589574993969
3248919 1 17345755170948119841
8030462 33 18188788162187456077
81539 233 18336264634640037716

> <PUBCHEM_SHAPE_MULTIPOLES>
220.32
5.75
1.9
1.47
3.73
0.65
-0.94
-0.62
-0.05
-1.55
0.62
-0.08
0.54
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.579

> <PUBCHEM_SHAPE_VOLUME>
154.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$