11520
  -OEChem-10261505403D

 24 23  0     1  0  0  0  0  0999 V2000
    1.1875    1.3608   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -0.6019   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    0.0625    0.2566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4377    0.1922    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.7230   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -0.5029   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615   -0.0459    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    0.2582    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.6828   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -1.6190    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    0.1870    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    1.1993   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    0.3047    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.8589   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -1.7219    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -0.5904   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -1.5200    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.9194   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7027    0.1210    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -0.6740   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -0.2560   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.3334    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    1.2711   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    1.9487    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  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 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11520

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002D0000000001

> <PUBCHEM_MMFF94_ENERGY>
1.4981

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272090482959308134
11062470 55 17060337422379990091
12932764 1 16950832691804795547
14325111 11 18342175591823366519
18342897 14 18334296452733326225
29004967 10 18333453127689206122
3248919 1 13973972046990419539
5460574 1 8214142958219118282

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.62
0.94
0.66
1.88
0.13
-0.01
-0.04
-0.52
-0.2
0.09
0
0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.023

> <PUBCHEM_SHAPE_VOLUME>
105.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
