5352779
  -OEChem-04052406303D

 23 22  0     0  0  0  0  0  0999 V2000
   -2.4144    0.9545    0.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -0.4230    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.6018   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -1.2710    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.4968   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -0.8604   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    0.2020   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.4976    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    0.0053   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -0.7060    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    0.6367    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.3020   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -1.6583   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.2765    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    0.8721   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    0.4113   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.5382   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    1.6348    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    2.4724   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760    1.1734    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    0.2603   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.0337   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507    0.6586   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352779

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.15
17 0.15
2 0.14
3 0.06
4 -0.29
5 0.14
6 -0.29
7 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0051AD4B00000001

> <PUBCHEM_MMFF94_ENERGY>
3.8879

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15574730087787872435
12897270 3 18202285835427945510
12932741 1 17095532734003934067
12932764 1 17458913647508595283
14390081 3 18335423477810655192
15775835 57 18409450301527088660
170605 34 18333730243036766850
20711983 171 17703515398059531925
20711985 344 13109867937311664826
21028194 46 18040439918584594778
21293036 1 15985104158359943548
230 275 17822013107790580244
23552423 10 17843970247512763167
3248919 1 18343016658031284699

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.7
1.3
0.99
1.69
0.06
0.01
2.01
1.08
-1.02
-0.16
0.33
0.08
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.806

> <PUBCHEM_SHAPE_VOLUME>
114.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$