70432353
  -OEChem-05092402073D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.8291   -0.5617   -0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    2.0324   -0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    0.9602    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    0.4670   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918   -0.6696   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    0.3352    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595   -1.9379   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    1.8003   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -0.9332    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -2.0698    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -1.1573    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    2.9512    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.3578    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174   -0.8591   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    1.2014    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -2.8326   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -1.0361    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -3.0573    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -2.1905   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.1792    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    3.4374    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    2.5954    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    3.6750    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160   -0.2515   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220   -1.8930   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.3680    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70432353

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
113
99
78
29
103
13
126
37
97
73
54
136
40
91
21
112
72
98
122
96
117
33
109
42
144
94
79
41
127
114
137
134
76
74
116
128
46
118
129
63
80
145
70
132
83
140
133
52
62
71
56
44
45
121
102
124
43
5
57
66
95
82
142
104
64
130
77
89
48
141
138
81
139
75
23
68
47
86
100
107
87
115
60
119
55
4
88
34
135
20
9
49
106
15
67
22
92
84
50
6
28
12
39
123
69
10
143
65
59
26
131
93
19
51
36
24
125
38
111
110
58
18
8
61
108
32
101
14
105
25
35
90
85
27
7
31
2
11
53
3
17
16
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 0.42
12 0.06
13 -0.06
14 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
24 0.15
25 0.15
26 0.45
3 -0.53
4 0.09
5 0.08
6 -0.15
7 -0.15
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 4 5 6 7 9 10 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>
6

> <PUBCHEM_CONFORMER_ID>
0432B66100000001

> <PUBCHEM_MMFF94_ENERGY>
41.2023

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260547801248350634
10219947 1 18411138039006789830
10980938 120 18410857685074331862
11086676 242 18192448393088142065
11680611 10 17464247237023823074
12251169 10 18412824720050987611
12382932 28 18267866090360090355
12696612 119 18411426128359457647
13132413 78 18343586226529380584
14144814 61 18411703175341190571
14251717 144 18410289241958251687
15375462 478 18131349704933273047
15442244 35 18340491062726465843
15501101 241 18333450958261184413
15775835 57 17843129366051709729
161256 15 18339924810180726654
16945 1 18341045310928530246
193761 8 17762055845406730654
20388701 513 18193832648516019138
20559304 39 18340212976431446353
20606313 2 18409165523810334315
20671657 1 18268154334252777701
20871998 22 18268996388604036166
21130352 189 18334573542685343927
21524375 3 17624983020315931837
21639500 275 18267569381524764631
2748010 2 18195790891831419412
305870 269 17978789335147566448
54173680 148 17617656558129282658
63268167 104 18410015450588018553
7364860 26 18269558393384668129
81228 2 17831034432939660706

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.51
2.7
0.76
5.61
1.59
0.03
-1.97
-0.86
-1.69
-0.12
0.03
0.17
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.626

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$