24096
  -OEChem-04192421583D

 50 49  0     0  0  0  0  0  0999 V2000
    6.7802   -0.5721   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7823    0.5682   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    1.5106   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929   -1.5156   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    0.4361    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -0.3913    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -0.4652    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    0.4606    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.3622    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.3696    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   -0.5114   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.5050   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    0.2892   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -0.2942   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    0.0419   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0749   -0.0449   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0354   -0.8498   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    0.2834    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0301    0.8530   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5560   -0.2962    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.0930   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    1.0802    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.0461   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -1.0455    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.1070    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -1.1244   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    1.1444   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    1.0842    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    1.0163    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    1.0213   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -1.0288    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.0230   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773   -1.1479    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -1.1505   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    1.1361    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    1.1495   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318    1.0007   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0299   -0.9999   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725   -1.0105   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358   -0.4091   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096   -1.8384   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490    0.9449    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364    0.7378    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -0.6554    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6581    1.0208   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0302    0.4135   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1078    1.8383   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8691   -0.9619    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5518   -0.7501    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5930    0.6386    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  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 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  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
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24096

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.06
12 0.06
13 0.66
14 0.66
15 0.28
16 0.28
2 -0.43
3 -0.57
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 15 17 18 hydrophobe
3 16 19 20 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00005E2000000001

> <PUBCHEM_MMFF94_ENERGY>
11.8288

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18131072650189923819
11638347 137 16515680027436890074
13885169 127 18341896268920852241
14123256 10 18410856555344828811
14251764 18 18410573963676614896
14251764 46 16415480454301941918
14428016 248 15719399416585934302
16120349 18 15841543107450006016
20621476 8 18186800283871870941
21362267 313 16805872988747218320
22224240 67 14836122160691588317
232437 2 15123789587158806541
23521765 1 18341895190345678861
28498 318 18342739602834033798
33684 2 18410573980856490339
4325135 7 18411138034616507004
5283156 175 17775569728444242510
67123 10 18410856572524691469
8209 1 18410573985151451149

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
37.01
0.97
0.87
0.19
0
0.13
0.09
-0.74
0.01
-0.07
-0.01
0
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.385

> <PUBCHEM_SHAPE_VOLUME>
243.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$