176865
  -OEChem-05102420573D

 20 19  0     0  0  0  0  0  0999 V2000
    1.7952    0.4774   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -0.7630   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.3070    0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -1.2595    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.2952   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -0.6566   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -0.4496    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.0908    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -0.0658    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    1.0239   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.9495   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.9696    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.2989    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -1.2833   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -1.1043   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -1.0630    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    1.6584    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731    1.6133   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    0.5800   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -0.2848   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176865

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
2 -0.65
20 0.5
3 -0.57
4 -0.57
6 0.06
7 0.28
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 8 anion

> <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>
0002B2E100000001

> <PUBCHEM_MMFF94_ENERGY>
6.6679

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18341895203404686536
12932764 1 17418082235080539214
14123238 8 18410574019516464285
14325111 11 18410855451554083938
190213 19 17603305959679844671
20645477 70 18341614772437936150
20719005 15 18410856577062349318
22485316 2 18409444795431723495
23402539 116 18412818110655209327
449060 50 18336548312887517804

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
8.48
1.11
0.58
0.09
0.06
0
0.67
0
-0.18
-0.01
-0.03
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.137

> <PUBCHEM_SHAPE_VOLUME>
113.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$