102820
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.4135   -0.8440    0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.4102    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.2278   -0.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5029    0.2404   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.8104    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -0.9884   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    0.2383    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -1.5633    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.4104    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.1417   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    0.3722   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.3748   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    1.1588   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    1.0222    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    1.7567   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -1.1291   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -1.8997   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -1.4789    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -1.9506    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -2.3448    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.2804    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -0.4693    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    0.5627    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.0272   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    0.0658   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -0.7383   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.0474   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    1.2107   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.4381    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  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
M  END
>  <PUBCHEM_COMPOUND_CID>
102820

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.28
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 4 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000191A400000062

>  <PUBCHEM_MMFF94_ENERGY>
26.9285

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340200903236296402
11062470 55 17385726893482914101
12897270 3 18272938210851107598
12932764 1 17989207061886749510
14325111 11 18334577953479756174
14390081 3 18273209789948848721
14993402 34 17917989469247274229
15310529 11 16298381349131001101
15775835 57 17312825991506973022
18175812 5 18060419140172767486
18186145 218 17846215523265545625
190213 19 14836403631478748334
20201158 50 18343303651914155798
20279233 1 17988923388044928358
20645477 70 16917072135686743350
20715346 28 17916868048653814882
21293036 1 18411699872627053229
23235685 24 18334576836941077758
23402539 116 18336813230839019269
23402655 69 18341886343494057125
2748010 2 18123183764927804857
3248919 1 18260824908106132087
369184 2 15646770093628722650

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.78
1.22
0.93
1.16
0.22
0.08
-1.07
-1.07
0.48
0.11
-0.8
-0.04
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.615

>  <PUBCHEM_SHAPE_VOLUME>
135.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
