3034895
 OpenBabel05082101313D

 33 35  0  0  1  0  0  0  0  0999 V2000
    1.5298    1.1878    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -0.0646   -1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.1351   -0.6504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6617    0.4002   -0.5736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1193   -0.6693    0.9514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3119    0.6237    0.8046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9149   -1.6321    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -1.5474   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -1.0405   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    1.4845   -0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5332    2.0858    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    2.5903   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    0.2016   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -0.5031    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -1.9819    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -1.5650   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    0.7112   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -0.7590    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    0.5750    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.4514    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -2.6889    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -2.6372   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.1078   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -0.1833   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -1.8452   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    1.7493   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    2.6655    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    3.6438   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107   -0.3514    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -0.0361    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -2.4975    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -2.4356    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -2.1809    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6 11  1  0  0  0  0
  6 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  6  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3034895

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 -0.29
12 -0.29
13 0.66
14 0.06
2 -0.57
27 0.15
28 0.15
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
5 4 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
002E4F0F00000041

>  <PUBCHEM_MMFF94_ENERGY>
85.9027

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.35

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18269825445940456598
12524768 44 18129110093767217029
13024252 1 17967812734642267183
14251711 518 18268434705644549766
14817 1 15020794342728458132
15001771 113 18260830427249682480
15076042 46 18265340516651875400
15881359 60 17703777120349572141
16945 1 18201444636165919877
20645476 183 17534657869648175156
20645477 70 17407113735275146367
20711985 344 18269292208591888108
20871998 184 18270681965530025588
21160774 45 15525174398470265581
21296965 67 18341323500492577847
21452121 199 16695233797899709375
21524375 3 17834113039786035241
23388829 49 18269832171795828084
23419403 2 17125589091330050713
23552423 10 17834957847094343887
257057 1 18197477705307544126
2748010 2 17329729625606453685
6338986 31 18269258209546311871
81228 2 18412268311195679737

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.16
2.47
1.21
2.59
0.93
-0.15
-1.9
0.34
-0.57
0.23
0.05
-0.29
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
640.004

>  <PUBCHEM_SHAPE_VOLUME>
171.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
