17151
  -OEChem-10091911383D

 26 26  0     1  0  0  0  0  0999 V2000
   -2.8514    0.9792    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    0.0229    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    1.7493   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    0.1159    0.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9812   -1.0344   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -1.1822   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.2593   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    0.8969    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    0.5780   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -0.4547    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -1.8653    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -0.0648   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.2683    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.9444   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.7615   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -1.7058   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.7266    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.7057   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    0.3673    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214    1.7194    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.3379   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -1.9004    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -2.2960   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -2.5077    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.7706   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.9552   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17151

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
80
89
38
81
50
83
53
87
65
84
64
31
17
39
40
51
86
37
57
90
13
78
41
91
10
45
68
9
85
54
59
63
21
60
22
26
42
48
7
66
5
67
27
58
47
35
73
46
79
82
33
61
43
70
32
72
20
56
62
55
8
19
36
30
49
15
76
14
1
69
88
44
28
71
12
52
16
29
25
24
11
23
34
18
77
3
6
74
4
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 -0.12
11 0.14
12 -0.3
2 -0.43
25 0.15
26 0.15
3 -0.57
4 0.28
7 0.28
8 0.28
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000042FF00000002

> <PUBCHEM_MMFF94_ENERGY>
20.8822

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18408324375802975753
14144814 61 18412826858712339226
14251717 144 18334574638044799410
14252887 29 17846506919906853870
14325111 11 18411982485532798265
15242433 33 18410576162715947895
15477762 27 18407760343897461078
15757776 16 18260825982423001530
177051 138 18060420222320046030
18186145 218 17458619047243462793
190213 19 18343581849820120591
19107657 46 18411699902275632030
19422 9 18411985792789446015
20201158 50 18260831496844498618
20279233 1 16515687740602171346
20645477 70 18411981364361990847
21119208 17 18410573985225304247
22485316 2 18412258428443899626
2255824 54 18262240023048189020
23402655 69 18334294236456381156
23463225 33 18413108338137101903
3248919 1 17822293534473601793
58051976 100 18410293623046056631
581208 293 18335137601046321674
7364860 26 18200310060562802744
93112 12 18408884057491850813

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.81
1.51
0.69
0.12
0.22
0
1.19
-0.64
-0.45
0
0.06
0.03
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.3

> <PUBCHEM_SHAPE_VOLUME>
137.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$