74786
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.6319   -0.2879   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    1.9021   -0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    1.2254    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -0.0688    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    1.0253   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.5329    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -1.1343    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -1.2425   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.8864   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    1.6679   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.9512    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -0.4297    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.1155    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3967    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -1.1708    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.1671    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527   -1.4731    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -2.1746   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.6222   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -1.7182   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    0.1039   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74786

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
84
45
10
79
40
78
17
81
19
55
9
90
24
88
48
22
75
76
72
63
23
8
29
46
21
4
16
66
3
5
28
73
85
14
64
74
70
33
20
53
80
12
56
32
65
50
42
18
58
87
89
2
7
68
62
67
83
39
47
49
41
57
51
77
54
34
38
69
37
86
15
31
61
35
13
6
52
59
30
82
26
44
11
71
25
27
36
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
16 0.15
2 -0.57
20 0.15
21 0.15
3 0.06
4 0.14
5 0.66
6 0.28
7 -0.29
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0001242200000054

>  <PUBCHEM_MMFF94_ENERGY>
23.4837

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18342740766527545254
15310529 11 14707214296506889730
18185500 45 18056477481123656623
20653085 51 12613319677235256542
20711978 78 18045526332367992995
20871998 184 18125448513872487823
23552333 60 18056487376844175969
23552423 10 18336551632564739719
29004967 10 18114178674427952040

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.38
1.67
1.05
1.75
0.49
-0.02
-1.81
-0.09
0.08
-0.36
-0.4
-0.05
-0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.441

>  <PUBCHEM_SHAPE_VOLUME>
108.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
