22873
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.2233   -2.1298   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.0778    1.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -0.2696    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    1.1530    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -0.5239    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.0626   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.5898   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.2342    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -1.9589   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -1.3614   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    2.0261   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -1.9020    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435    2.0377   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    2.1198    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.9663    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.5021   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    1.2456    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    1.3246    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -0.2753    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    0.1451   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    0.7248   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428    0.0619    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -0.0594   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.5629   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    2.2618   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.2109    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -2.6880    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -2.1698   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.3928   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -2.0497   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    2.6910   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    2.3739   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    1.9380   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    1.1578   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    2.9048   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8932    1.3853    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    1.9764    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    3.1156    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22873

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
4 3 4 5 8 hydrophobe
4 6 7 10 11 hydrophobe

>  <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>
000059590000009F

>  <PUBCHEM_MMFF94_ENERGY>
8.3929

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

>  <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18338529598138458692
11221954 11 18410578404672811726
11615756 256 18410575097553424524
122479 349 18408037433332929818
13618510 140 18411134757598969845
14123260 362 18411703226585340477
15342168 16 18339082593048706557
17810953 82 18196656198724603241
17834072 32 18409168835182770380
1798214 55 18413385440721333432
18186145 218 18268991999078413615
20304884 271 18411133679620057834
20621476 13 18120364372417700397
20767249 462 18410285930432646660
21524375 3 18337941350975181559
21665062 11 18189610532413063586
22182937 141 18410296951519142913
23503958 25 17978514461983982944
235170 7 15339110277678726197
23590187 32 18337113470311866956
44154327 71 18335140877679633444
474 4 18337669720295401049
8199 26 18411134774836835260

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.66
3.23
1.14
1.99
0.03
-0.1
8.67
0.04
-0.02
0.05
-0.15
0.23
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
504.585

>  <PUBCHEM_SHAPE_VOLUME>
175.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
