136449
  -OEChem-04162401413D

 24 23  0     0  0  0  0  0  0999 V2000
    2.8858   -1.3445    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6965   -0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.5946    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -0.3099    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -0.2274    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.4649    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.6729   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673   -0.4288   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -0.1183   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    1.2212    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    1.2685   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.9759    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.9515   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.8728   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.8908    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    1.0936    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    1.1407   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.3087   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    1.3273    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786    0.1772   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -1.0444   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -1.0946    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    1.7091   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    0.3031   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  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  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136449

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.8
23 0.37
24 0.37
7 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 8 hydrophobe
5 3 4 5 6 7 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>
2

> <PUBCHEM_CONFORMER_ID>
0002150100000001

> <PUBCHEM_MMFF94_ENERGY>
2.4059

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413671318149895977
11987891 38 18411420618206846455
12932764 1 17131255905218137512
14123238 8 18260548948125716949
14325111 11 18410575067499040481
177051 138 18272090465600110391
17834076 25 18334296487451669836
190213 19 17675927594867161205
20279233 1 17749114391378129618
20645477 70 18337953389821565166
20719005 15 18410855468733927139
21293036 1 17675924304690168833
22485316 2 18410852166326199639
23402539 116 15936682744715863191

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
8.74
0.95
0.6
3.88
0.13
0
0.62
-0.08
-0.45
0
0.07
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.244

> <PUBCHEM_SHAPE_VOLUME>
112.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$