31365
  -OEChem-04232423343D

 26 26  0     1  0  0  0  0  0999 V2000
    0.5967    0.0562   -1.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -1.1473    1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -2.2457   -0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.1482   -0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2916    0.8231   -0.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6694    0.2482   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    0.9864   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.1307    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.5969    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    1.6827    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -0.0179    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    1.8987   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.8407   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    0.6473   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    1.7569   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    0.3673   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.6862    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.2490    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    2.2889    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    0.9589    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    2.3396    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    0.3392   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -1.1099    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    0.2517    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -3.1783   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -2.1820   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31365

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.3
12 0.1
2 -0.57
25 0.37
26 0.37
3 -0.8
4 0.05
5 -0.05
6 0.09
7 0.09
8 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00007A8500000001

> <PUBCHEM_MMFF94_ENERGY>
8.2272

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17458063802213593693
12423570 1 16387964278231973542
12932764 1 18342187626828249165
16945 1 18342728590348034740
170605 34 17775290503503231617
19837323 101 16913392259126143012
20653085 51 16986878084530327920
20653091 64 18117847602895822744
20711978 78 18266167349411741887
20711985 344 15576119746047420245
20820808 20 15338846403419517712
21061003 4 17907274582274223490
21922407 69 18058143112485508151
21930827 45 18052821635253003844
430814 3 17417517124716603852
549884 4 12607408793039757689
68250623 7 17702655708899883630

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
3.84
1.66
1.4
4.08
0.64
-0.04
-1.37
1.22
-1.16
0.37
-0.21
-0.02
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.261

> <PUBCHEM_SHAPE_VOLUME>
128.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$