3025865
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
    0.0969   -1.6485    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.4478    0.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2021   -0.4403   -0.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5582    0.2085    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -0.2331   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -0.7499   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    0.8827    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    0.6160   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -0.0990    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.1153   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    1.1312   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    1.3591   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -0.7261   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    1.1196   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.4935    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -0.5334   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -1.1590    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -1.0608   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -1.6577    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    0.0335    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    1.6033    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    1.3919    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    1.5203   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    0.9426    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668   -0.8286   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    0.1720    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -1.4404    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    0.5396   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -1.0011    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -0.4361   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.4698   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    0.9152   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    1.9657   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  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 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3025865

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
1 7 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002E2BC90000002E

>  <PUBCHEM_MMFF94_ENERGY>
10.2773

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17530965773926229917
114248 4 18187363242473216629
12119455 92 17313097553414490206
12251169 10 12468359068002285558
12932764 1 14692279583175439710
14123238 8 18334856130127195141
14325111 11 18335702723926212046
14943859 89 16877942745736558249
14993402 34 18409453591746259460
15048467 5 18409728427168072485
15501527 24 18201999966578514885
17834072 33 18271239521310368149
17834076 25 18342739619618335469
187816 3 18202283614866536955
20279233 1 17095813152634714474
20281407 28 15410890751878440727
20645477 70 18337671906513441358
20871999 31 17845925359586027895
21119208 17 17346880052536139820
21293036 1 18412262835027604316
228727 97 17917431986338834322
22926399 37 18411985779709722576
22959321 54 18201440324377938312
23380061 50 16443071633676256320
23402539 116 17561075886904806861
23402655 69 18343300344752473245
265663 24 16950277408114783715
366044 4 18259702306929488122
42 15 9367348141047019908
42788 4 18259983764968662933
68521 5 17131837525964393289

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
9.01
1.12
0.95
0.71
0.09
0.2
-1.13
-2.8
-0.32
0.17
0.09
-0.2
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.518

>  <PUBCHEM_SHAPE_VOLUME>
143.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
