169068
  -OEChem-04232419173D

 28 27  0     0  0  0  0  0  0999 V2000
   -1.7228    0.6548    1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712    1.6543   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.3649   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    0.4125   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    0.3803    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -0.4179   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -0.3532   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.2639    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -1.7172    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268   -0.5125   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -1.3283    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.5659   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    1.3621   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830    0.5525    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.4105    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -0.5773   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -0.4664   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888    0.2535   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    1.2623   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    0.4061    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -2.1411   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.6460    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -2.4218   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.8315    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    1.9963   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197   -1.5045    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    0.0200    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -0.6396   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169068

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
45
28
8
55
51
15
44
50
47
21
49
11
56
16
3
52
5
40
54
58
22
61
19
39
35
29
37
41
6
48
13
12
59
25
57
46
14
53
27
9
20
34
38
33
60
42
7
24
62
17
43
18
23
10
4
26
30
31
32
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.68
2 -0.68
24 0.4
25 0.4
4 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 2 donor
1 9 hydrophobe
4 3 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0002946C00000001

> <PUBCHEM_MMFF94_ENERGY>
2.8132

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10953456323787374566
12932764 1 18334013852796781632
13024252 1 16226049977119795557
14325111 11 18411980239570825126
14577589 140 11386369231413978392
177051 138 18411136969834103390
187816 3 16732978743696006375
190213 19 18131348601269011734
1986462 14 18412547579012445694
20211469 26 18271804652901596615
20645464 45 9583522044331890665
21061003 4 17561361820263136849
22485316 2 18260260841930640722
23380061 127 18260260833177065500
23402539 116 17967806158804867590
3248919 1 17703505489712119054

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.45
1.26
0.84
7.82
0.05
-0.14
2.31
0.09
-1.14
0.06
-0.35
-0.15
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.599

> <PUBCHEM_SHAPE_VOLUME>
125.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$