226944
  -OEChem-05231310333D

 44 44  0     0  0  0  0  0  0999 V2000
    3.1153   -0.7981    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -2.6314    0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -1.5823    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -1.6064   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    1.4886    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    0.0369   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    2.4457   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -2.1718    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -3.0099    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    3.8960   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -3.4024    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -2.9547   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.3984   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    1.3218   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.0313   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266    0.8126    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    2.6594   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.9054   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    2.1501    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    3.0734    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    1.7167   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    1.6257    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -0.2192    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.1185   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242    2.2924   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    2.2368    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -2.4506    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -2.3367   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -4.0727    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.8307    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    4.0921    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    4.5641   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    4.1457   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -3.2437    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -4.4654    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -3.0685   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -3.5563    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    0.1025    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    3.3908   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    0.4024   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    0.2428   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    1.7702   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    2.4725    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    4.1146    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
226944

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
11 0.28
12 0.28
13 0.09
14 -0.14
15 0.63
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.56
20 -0.15
3 -0.43
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
6 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 4 acceptor
6 13 14 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0003768000000001

> <PUBCHEM_MMFF94_ENERGY>
41.871

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18263370355709493228
10764073 3 11563264040265375479
10871710 139 18269272529231228839
11059048 146 18339656623949302960
11135609 187 18263910194238413197
11211813 163 18191325947654324188
12038231 1 18409728452542094240
12633257 1 18264479586468483802
12925494 130 17689998934258839801
12978246 48 18337950069996117752
13617811 41 18266443469055481177
14123250 116 18410570712623891442
14251764 38 18339359773200117162
14251764 75 18342189846693826136
151778 21 18338802191449712664
15322535 138 18338220657426554672
19930381 70 18265333897922987409
21623110 236 18410007720021321621
21734292 116 18339643463958147800
21864079 5 18339077073430311570
23227448 37 18197494022352928183
23559900 14 17843699780521129260
245318 6 18115042869182608492
5048184 11 18411421704701697176
6371009 1 18266434634207143386

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
9.89
5.47
0.89
7.92
0.47
0.07
-8.51
-0.66
3.13
-0.7
-0.5
-0.02
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.873

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$