29354
  -OEChem-10091914263D

 32 32  0     0  0  0  0  0  0999 V2000
    0.3309    0.8802   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   -0.7740    0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.3994   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    0.2577    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    0.5999   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -0.7446    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -0.0958   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884   -0.0389    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.4690   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.8507   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.3757    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -1.2697   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.9567    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -0.3661    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -0.9666   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -1.1248    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311    0.8414    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    0.9688   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    1.1597    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    1.3467   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -1.3573   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4608   -1.4232    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -0.8315    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -0.6100   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948   -0.7725    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627    0.5627    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2300    0.6208   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -1.5779   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    2.4065    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -2.3011   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876    1.6653    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -1.7166    0.4213 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 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29354

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
2 -0.53
28 0.15
29 0.15
30 0.15
31 0.15
32 0.45
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000072AA00000001

> <PUBCHEM_MMFF94_ENERGY>
27.0633

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 12535344614495237379
10354089 29 17703791422785742208
117890 112 16487264244765515891
12251169 10 18202279208472691102
12714333 28 11672063043094004875
13533116 47 17917715664797759015
13668630 136 14996285808065784563
14123238 8 18202566189855944333
1420 363 18040437694239869907
14251718 22 9655574111306051889
14252887 29 18342463603729888806
15242439 84 9439402436977312981
15475509 35 17386828570776352840
17834072 8 11169913879217508707
17834076 25 12967130510609603475
19141452 34 18336265734484286591
20605781 2 12175901052224652475
20645477 56 11959727171015939877
20645477 70 18411139104121808214
20767249 213 14189573040297952043
21267235 1 18341616976051096702
212847 35 17489306412152806296
22224240 67 18130497609292114946
23402539 116 18273209812325713453
26918003 58 18411702097509854803
29717793 49 14129055889760582426
300161 21 15626503874611473533
3060560 45 11386367028602248880
33824 294 18408884014679802050
4047638 21 12607404403736181292
42 15 18409731759598067693
42788 4 18342177774225766177
465052 167 18260547810249871650
5104073 3 18129089190198759291
5374978 207 18131633387270109305

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
14.88
1.17
0.78
21.19
0.04
0
-2.38
-4.44
-1.1
-0.01
-0.1
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.188

> <PUBCHEM_SHAPE_VOLUME>
165.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$