909
  -OEChem-05102419253D

 22 21  0     1  0  0  0  0  0999 V2000
   -0.7277   -2.7190    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    0.3861   -1.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -1.8696   -1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.6885    1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.6352   -0.2963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954    2.7476   -0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.0328    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -0.3553    0.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2916    0.0868   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.6960   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    0.4203   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    1.6426    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    1.0083    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -0.6880    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -0.4098    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.8504   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -0.8846   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    1.7029    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -3.5872    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.6021   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849    3.4573    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    2.8897   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
909

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
79
65
76
50
20
38
84
22
44
48
59
83
9
69
40
10
73
71
41
88
25
86
85
47
11
23
36
62
13
66
33
64
24
37
87
56
34
17
8
21
43
75
46
67
63
53
32
54
16
18
60
80
82
58
4
68
52
77
51
12
6
57
55
78
81
31
27
3
30
39
70
14
28
74
26
61
7
29
72
15
35
45
2
49
5
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
11 0.66
12 0.44
18 0.06
19 0.5
2 -0.65
20 0.5
21 0.4
22 0.4
3 -0.57
4 -0.57
5 -0.7
6 -0.85
8 0.31
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 1 3 10 anion
3 2 4 11 anion
3 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000038D00000001

> <PUBCHEM_MMFF94_ENERGY>
17.2192

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977381633978016631
100427 49 17618790596814145177
10922049 32 18267598913735741801
12138202 97 18273220767953842276
12500047 106 18412824660369442116
12716758 59 18342458136273151970
12932741 1 17775573061091093784
12932764 1 18342748450593251162
18186145 218 17845093978197357729
19837323 101 18408885139797229251
20524608 308 18342740719172187310
20645477 56 18412552019893013848
20711985 344 18267857449081290523
21524375 3 18192708951864303737
23402539 116 18268411572971617391
23557571 272 18200031888569001520
305870 269 18119526531434445433
3248919 1 17676764379303694402
81228 2 18268428112901236777
81539 233 18044657486691931829
88987 49 18410852183653885360

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
4.67
2.51
1.01
3.95
0.54
0.05
-2.92
0.75
-2.95
0.06
0.37
0.17
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.261

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$