33528
  -OEChem-05042416443D

 33 33  0     0  0  0  0  0  0999 V2000
    3.5887    1.7308    0.0129 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -2.0403    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    0.2525    0.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.0466   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    0.0811    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.0176    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    0.1948    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    0.0487   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.1681    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -0.0748    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2206   -0.0115   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -0.8640   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785   -0.4399   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    0.8903   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -0.8287   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    0.9271   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.8275    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.9292    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    0.8732    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.8863    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    1.1221   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -0.6281   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -0.7731   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    0.9841   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -0.7687    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    0.9882    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1129   -1.0220    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764    0.7323    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1753   -0.1024   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214    0.9393   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571   -0.8242   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -1.1403   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    1.4163   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33528

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
56
36
144
34
96
150
143
43
105
6
67
114
89
9
140
19
97
124
100
153
14
41
130
2
137
51
152
142
80
138
50
123
52
94
13
87
3
84
116
68
42
18
101
154
117
40
151
7
8
127
37
38
145
107
139
78
73
55
136
11
16
46
111
119
10
22
20
45
5
113
82
49
39
133
85
129
62
128
146
53
48
75
70
59
24
79
69
77
106
147
35
90
141
4
104
44
71
30
126
99
110
29
72
109
12
61
81
76
54
32
92
33
60
25
121
31
58
122
74
112
65
28
135
103
95
47
108
27
115
21
83
131
125
66
15
98
63
148
102
93
23
118
88
64
120
132
17
149
86
26
134
91

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.09
12 0.62
13 -0.14
14 -0.05
2 -0.57
3 -0.37
32 0.15
33 0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 acceptor
3 4 5 7 hydrophobe
3 6 8 10 hydrophobe
5 1 3 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>
1

> <PUBCHEM_CONFORMER_ID>
000082F800000001

> <PUBCHEM_MMFF94_ENERGY>
4.31

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18113621213732833331
117890 112 13767920205302192239
12714333 28 16370724833778214833
12730499 353 18186527613404323458
12916748 109 16515402950237814101
13533116 47 18271525308228983083
13668630 136 17275108336148554791
13836976 161 18273218603759966526
14251718 22 17894632573961455019
15048467 5 15357696396880949413
15242439 84 18186523219721071865
15348495 7 11239704310823820839
17834072 33 18413387652977150295
17834076 25 15936407845038573065
18222031 100 16056880247425104881
20281389 69 12973879304760373047
20369508 70 17346873455782826168
20645477 70 18338800013933123654
21150785 3 18411698824871323917
220451 1 18131915966665364103
221357 26 18335701628530716908
22289505 5 18187080642205018860
23402539 116 11312055431664417449
23402655 69 18410298021129458232
29717793 49 17703798006759870348
300161 21 18334289903003022051
3060560 45 18410863174844318294
351380 3 17203889656624130375
42 15 11384117440206032376
42788 4 18410855465082616041
465052 167 16917352553774522773
522135 26 18413670206001195338
5374978 207 8502656999786123494
542803 24 18408885127450449457
6025842 7 18409168797118888854

> <PUBCHEM_SHAPE_MULTIPOLES>
281.11
16.71
1.22
0.91
25.42
0.13
0.03
-0.35
-4.95
-2.18
-0.04
0.02
-0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.394

> <PUBCHEM_SHAPE_VOLUME>
176

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$