11529
  -OEChem-10261506153D

 23 22  0     0  0  0  0  0  0999 V2000
   -0.3814    0.4436    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -1.3789   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.4220    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -0.4461    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -0.4213    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    0.4002   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    0.8813    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -0.1704    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811    0.2695   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    1.0724    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.0949   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -1.1043   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -1.0887    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -1.0511   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -1.0621    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    1.0296   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    1.0499    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -0.2417   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    1.4905    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    1.5180   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -0.3698    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    1.0547   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.3443   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 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>
11529

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
93
12
95
4
17
79
76
9
94
38
77
55
3
56
88
91
57
44
22
19
27
25
65
86
45
43
72
105
42
71
74
98
49
104
32
90
97
10
23
62
2
101
87
40
82
92
39
41
81
8
61
50
13
52
30
11
69
89
78
73
85
31
21
68
53
29
103
67
47
16
54
18
28
83
51
48
70
75
96
46
6
20
35
37
80
84
24
59
26
66
5
100
14
106
15
63
102
33
7
58
34
36
60
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
7 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002D0900000001

> <PUBCHEM_MMFF94_ENERGY>
0.4581

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18131632279152573024
12932764 1 17023169557321798228
14123238 8 18335139799505185197
14325111 11 18410575098017563658
17834076 25 17703792513617842504
190213 19 17312825961225962948
20211469 26 10807934859933313898
20279233 1 17846505833169345366
20645477 70 17560526093090529854
20719005 15 18410575084673641410
21293036 1 16200429169526753436
23402539 116 18201711843546376469
366044 4 18411418397824714539

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.27
0.96
0.6
3.16
0.15
0
-1.27
0.09
-0.33
0
0.02
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.841

> <PUBCHEM_SHAPE_VOLUME>
112.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
