61346
  -OEChem-10291506133D

 23 22  0     0  0  0  0  0  0999 V2000
    1.7503   -1.7220   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    0.4673    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.4288    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.3647    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.3748   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    0.5178   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.4918   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    0.1626    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    1.4849    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    1.1379    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    1.0976   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -1.0538    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -1.1153   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.9822    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.0462   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    0.9824   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    1.0389    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353    1.1242   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233   -0.0973   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    1.1916    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -0.5025    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    1.8852    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106    2.1997    0.0122 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  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  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  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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>
61346

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
21 0.15
22 0.15
23 0.15
5 0.06
7 0.49
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
1 9 hydrophobe
4 2 3 4 5 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>
2

> <PUBCHEM_CONFORMER_ID>
0000EFA200000001

> <PUBCHEM_MMFF94_ENERGY>
4.1857

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408886239477642369
12932764 1 17131538479959566641
14325111 11 18410575072179155619
14390081 3 18411982476948248880
170605 34 18407759248564769130
190213 19 17418378003792819985
20279233 1 17894636950359134483
20606313 2 18409730694436089940
20645477 70 18340765927917845855
21293036 1 16630528461611103008
22485316 2 18408882936948569575
23402655 69 18343862204090214869
449060 50 18335987540587932581
449060 62 18411984675971601852

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.76
1.24
0.61
5.45
0.14
0
-2.16
0
-1.02
0
0.02
-0.02
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.908

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
