88454
  -OEChem-09042106203D

 29 28  0     0  0  0  0  0  0999 V2000
    1.5614    0.4583    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -1.3712   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -0.4178    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    0.3935    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    0.4489    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498   -0.4735    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.4010   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9093    0.3746   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -0.1618   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    0.8845    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    0.2654    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -1.0859   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -1.0584    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    1.0766    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    1.0190   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    1.1076    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    1.1121   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339   -1.1842   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -1.0594    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -1.0472    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -1.0253   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983   -0.2633   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9694    1.0792    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310    0.9455   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.5108   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    1.5054    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162   -0.3585   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265    1.0466    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.3656    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  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  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88454

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
62
122
54
93
89
18
126
81
137
57
46
60
133
121
10
12
50
103
68
105
109
116
123
77
132
9
140
6
75
69
97
111
13
51
96
55
49
59
7
33
64
104
79
108
88
107
25
131
39
91
2
99
120
136
128
61
76
115
71
4
106
110
24
70
95
119
22
134
52
37
36
43
117
90
45
138
5
84
73
20
63
100
114
101
113
16
30
135
14
42
11
124
78
139
80
65
53
3
67
92
26
125
112
31
40
32
44
15
56
17
129
28
58
87
35
21
8
19
23
85
47
127
41
98
82
72
118
66
48
74
38
83
27
34
86
94
102
130

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
7 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001598600000001

> <PUBCHEM_MMFF94_ENERGY>
0.3106

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575097547980801
114248 4 18334294275385139881
12815109 37 18411699893906827633
14123238 8 18333731325342054261
14251718 22 17917428761187588383
15242433 33 18343582949453360183
15242439 84 11959730477755622997
17834072 33 18272367620092792477
17834076 25 18410573993741411724
20279233 1 17821737130134781306
20645477 70 18340769226389497022
20719005 15 18410573998041647264
20767249 13 16153426155836238913
22485316 2 18409728469742984491
23402539 116 18260543446610247071
23402655 69 18342735196176476037
300161 21 18201711860451776399
366044 4 18260266360926933467
42788 4 18410292519197308677
449060 50 18335138713052526324
522135 26 18202565064405850654
59345606 91 18342457041177972985
8209 1 18412544318842214924

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
13.22
0.93
0.6
5.84
0.12
0
-1.43
-0.09
-0.44
0
0.04
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.161

> <PUBCHEM_SHAPE_VOLUME>
138.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$