151261
  -OEChem-04252400543D

 20 19  0     1  0  0  0  0  0999 V2000
   -2.3522   -0.4966    1.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.9676   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    1.6975   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.6962   -1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    1.1796    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    0.1120    0.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0484   -0.9344    0.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5093    0.7171   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -0.3408   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    0.7294    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.9034    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -1.3996    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    1.2048   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.0399   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364    1.5884    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.3262    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.1943    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -2.6696   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    2.0626   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    0.4340    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151261

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.34
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.57
5 -0.68
6 0.28
7 0.34
8 0.28
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00024EDD00000001

> <PUBCHEM_MMFF94_ENERGY>
8.1502

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17968675920121501683
12423570 1 15336331631290171563
12897270 3 16343124913876999348
13839132 238 18335420153754070044
14390081 3 18335415708494677461
20653085 51 18129097823341350205
21028194 46 18043244648288081789
21040471 1 17823419292794067173
23211744 41 18409171008319989227
23235685 24 17989211490055898408
5084963 1 18115892748546931066
54338 74 17683225225070513474

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.68
1.54
1.03
0.86
0.15
0.02
-1.88
-0.15
-0.36
0.25
-0.11
0.04
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.272

> <PUBCHEM_SHAPE_VOLUME>
108.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$