61040
  -OEChem-10271509133D

 31 30  0     1  0  0  0  0  0999 V2000
    1.7804   -1.1914    0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.2395    0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.0493   -0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2101   -0.2969   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -0.6377    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -0.0222   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.1578    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -0.9295    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -0.0574    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.4107    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -0.4131   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    1.4027    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886   -1.1344    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    0.5752   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -1.1407   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    0.1571    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472   -1.5319    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -1.0270   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    0.6082   -2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    0.3824   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.9972    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -1.9714   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    3.1966    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    2.6779   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    0.1241   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982   -0.1507    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100   -1.4851   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063    1.6794    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    1.6953    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838    2.0101   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -2.0557    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61040

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
110
34
126
92
59
120
93
106
58
5
125
31
85
89
67
12
64
91
105
17
124
55
81
128
7
114
111
73
14
130
108
51
63
53
82
115
40
37
97
87
80
9
60
131
19
101
94
78
96
11
123
61
18
47
113
76
10
104
107
13
90
42
50
71
70
86
24
75
3
39
66
6
48
103
116
100
21
49
117
45
23
2
62
43
121
22
98
16
54
27
29
1
30
72
109
32
57
41
83
65
20
79
26
77
28
56
122
4
74
35
46
68
36
127
84
112
99
102
25
119
44
95
52
33
129
88
38
15
69
118

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.3
11 0.14
12 0.14
13 0.66
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
3 0.42
31 0.06
5 0.14
7 -0.29
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 9 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000EE7000000008

> <PUBCHEM_MMFF94_ENERGY>
27.8108

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187085022770544954
10219947 1 17704071781181927046
12162725 195 18343866623822429033
12251169 10 18412258454303536639
124424 183 18334294249483512827
12932764 1 18265066875911913771
13922767 16 18410289211787556785
14144814 61 18410859832779506619
14344429 50 18411141350663620764
17041 49 18411139099795016993
17041 50 18201455656799015060
17802600 8 18408317774949944749
18186145 218 18342747316811549057
18522853 276 18343863303754732585
20233049 118 18334017159747617148
20279233 1 15195286452010670807
20559304 39 18410859845295045771
20671657 1 18263932200970459628
212847 35 18187087226516256637
21524375 3 17409089540189449936
23402539 116 18272640243711637967
23557571 272 17060619971662858617
3248919 1 17418106441901510267
3286 77 18335134293742181789
351380 180 18411975858814985421
42 15 18259703385124366075
57426455 114 17894627067296592627
57812782 119 18343865511415258815
74978 22 18410298046635725819

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.69
1.65
1.01
6.77
1.08
0.37
-0.74
-0.38
-0.78
-0.27
-0.62
-0.08
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.827

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
