5366352
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    1.0512   -1.5626    0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    0.3046    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.7952   -0.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0621   -0.7930    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -0.2639    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    0.5889    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -1.7333   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.0601   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.6996    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -0.0143   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    2.1956    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    0.3136   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -0.4572   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.0134    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -1.4528    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.1024   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    0.4014   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    1.1760    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -1.9398   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -1.3281   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -2.6941   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    0.4541   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    1.4588   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    1.3582    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.2738   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   -1.0979   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    2.8012   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    2.8403    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    1.8088    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.2189   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    1.3862   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    0.0158   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366352

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.14
18 0.15
2 -0.56
24 0.15
3 0.56
4 0.28
5 0.14
6 -0.29
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E2500000002A

>  <PUBCHEM_MMFF94_ENERGY>
19.8948

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 15698009509089990209
11543360 7 18273214201296921575
12616999 72 16487260967051516948
13675066 3 10375866373242763135
14123255 352 18115873069502990836
14250199 8 18340781337954158744
14251710 61 11312065352311059005
14251717 144 18411417310654598357
14366163 111 18409444753088822381
14897335 6 18411420643849802914
15501527 24 18060133297367557461
170605 34 18408888447016979690
17834072 32 17896892160351076916
18186145 218 18041573450679932083
18342897 55 18259981566003663299
18915474 69 17846773005926072463
19422 9 17703795760766105651
19782 4 17603580854867079621
20231682 184 18411139160193344214
20606313 2 18334575754456754052
20645477 70 18341616971197324111
20724930 31 12535631570193115564
20767249 442 16950003621097871199
20871998 22 11671783745481383106
20871999 31 16056607559983201609
21499 59 18408886273462925339
22096605 113 18341618126537816664
22926399 37 18409729582276820153
23382010 3 18202282536771905571
23402655 69 18343303643582781461
23557571 272 17531545259846671275
23590187 173 17676485029961463389
23598291 2 17631186190041579779
328317 168 18261670475650578061
42 15 9079116678822353237
43658 37 18270114759454229880
548570 60 17676202494122731213
94968 8 12391518589667315380

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.23
1.74
1.15
7.41
0.18
-0.06
3.71
3.75
-2.77
0.13
0.42
-0.18
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.881

>  <PUBCHEM_SHAPE_VOLUME>
150.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
