7798
  -OEChem-05042417423D

 25 24  0     0  0  0  0  0  0999 V2000
    0.0002    0.3874   -0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -1.5348    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -1.5341    0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    0.6654   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    0.6668   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -0.0038    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -0.0055    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -0.3196   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.3190   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    0.9982    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    0.9990    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    1.2292   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    1.3597    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    1.3283    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    1.2659   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -0.5842    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -0.7181   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -0.6530   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.6564    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    1.7038    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    0.4793    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    1.5678   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333    1.6434   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964    0.4781    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524    1.6333    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7798

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
162
123
180
54
179
182
104
96
40
144
6
48
165
25
101
113
175
115
170
4
167
105
190
24
35
171
60
81
176
90
169
128
163
26
156
139
7
145
164
67
127
154
138
130
185
21
146
29
68
183
11
189
2
37
85
17
118
161
64
173
95
106
110
137
89
187
19
15
80
51
27
50
166
159
114
41
112
76
155
86
148
116
93
62
31
134
34
38
191
92
153
142
184
55
39
174
129
36
97
63
66
58
78
44
75
73
158
186
133
5
131
143
71
188
98
88
178
109
59
28
126
160
87
152
132
82
177
125
16
99
108
135
47
32
12
83
136
13
33
42
157
103
102
141
181
20
140
69
149
168
150
46
14
79
65
119
172
84
57
52
120
151
121
61
72
122
22
45
124
111
23
10
147
107
56
3
91
30
94
49
117
70
74
9
77
18
8
43
100
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.57
3 -0.57
4 0.06
5 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor

> <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>
00001E7600000001

> <PUBCHEM_MMFF94_ENERGY>
3.6946

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.309

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18409736161660282964
11062470 55 18202282502427861173
13380535 76 18410576188480730191
14123238 8 18113337522299894093
14252887 29 12396292630605999088
14325111 11 18410575050941644023
14897335 6 18411981360045846318
14993402 34 15482670186517351168
15501527 16 18411421717639288145
17834076 25 18343582945010582696
18342897 14 18408322189654215544
187816 3 13614521861695570237
20605781 2 18411418393392636137
20645477 56 18410012160769800204
20645477 70 17988084374520720231
21119208 17 15410895166967859104
21293036 1 15410895162704312952
22485316 2 9007060153698733320
23402539 116 18272926133276633317
23402655 69 18130784521591784525
366044 4 18410855464845414627
42 15 12540695911965564389
42788 4 18411700988865116196
449060 50 18335423465004900717
449060 62 18341332210327492984

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
9.46
1.23
0.59
0
0.33
0
-4.21
-0.32
0
-0.01
0
-0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.445

> <PUBCHEM_SHAPE_VOLUME>
130.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$