7784
  -OEChem-10091909453D

 44 43  0     0  0  0  0  0  0999 V2000
   -0.6902   -2.0590   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    2.0884    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -2.9585    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    3.0678   -1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.2859   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    0.5198    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192   -1.7908   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    2.0257    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -2.0973   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916    1.9646    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -2.5058    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    2.4516   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -2.3565    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    2.4624   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -2.5577   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.3335    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -2.1855   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    1.8832    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.0292   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -0.0694   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.2856    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    0.2206    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175   -2.0114    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172   -2.3295   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153    2.3303   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    2.5727    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -2.5203   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -1.0087   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    2.3962    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    0.8788    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -2.0466    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -3.5964    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    1.9869   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    3.5417   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -2.1028    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -3.6447    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    1.8695   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    3.4186   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -1.1009   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -2.5225   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650   -2.6522   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    0.7972    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    2.1555    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    2.3559    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  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
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7784

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.28
12 0.28
13 0.66
14 0.66
2 -0.43
3 -0.57
4 -0.57
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00001E6800000001

> <PUBCHEM_MMFF94_ENERGY>
4.469

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18265612263717779160
12038231 1 18411138004889332782
14251745 187 18341608273998936304
14251757 5 18050314499808152086
14647877 51 18342454808396339874
15006816 218 18268710687410673870
19930381 70 17691123055700574615
20905425 154 18342463681039118438
21141583 151 17765722321548418062
238918 7 18057033830397964474
539174 4 17768289960140047779

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
7.03
5.3
1.04
5.37
0.15
0
-0.01
-0.13
1.38
0.08
0.02
0
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.917

> <PUBCHEM_SHAPE_VOLUME>
216.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$