160437
  -OEChem-09032120363D

 25 24  0     1  0  0  0  0  0999 V2000
    2.8757    1.5925    0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.9532    0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -0.5266   -1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -0.2404   -0.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -1.4238    0.3855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    0.7550   -0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    0.5134    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.8864   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    0.3586    0.8027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3553    1.0286   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -0.7213   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -0.2693    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    1.3018    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.4183    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.1188   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    1.8313   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    0.1116    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.3154   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    1.8256    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    1.5041    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -2.6476   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -2.2673    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -1.4672    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394    0.6161   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    1.6772   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  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
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 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>
160437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
14
97
81
7
2
102
18
93
16
36
63
3
76
56
99
62
39
87
27
90
15
75
46
83
96
69
71
86
67
51
19
30
98
8
44
85
84
79
68
22
52
58
100
9
25
34
10
80
24
73
53
12
13
48
33
5
94
54
4
42
40
47
41
91
77
29
61
65
59
49
45
31
57
20
17
88
101
50
43
82
28
78
95
72
26
32
21
89
38
70
6
74
66
23
11
37
55
35
64
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.25
11 0.66
12 0.55
2 -0.65
20 0.4
21 0.5
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.57
4 -0.7
5 -0.85
6 -0.85
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000272B500000001

> <PUBCHEM_MMFF94_ENERGY>
17.3054

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.718

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 9367339340727634527
124424 183 17489586728100315625
12932764 1 17274811497852650017
13296908 3 18409726279230366865
13922767 16 9007067850570115708
14252887 29 18261395597885903321
14325111 11 18411978083349588465
177051 138 18342458179455004783
17834074 16 18412825798066491507
190213 19 18131912667502629473
19107657 162 18334012830605290163
19107657 47 15913325767408836761
20201158 50 18410855434516977514
20279233 1 18335411374787935505
20281407 28 18408042896805422521
20606313 2 8070027765843195838
20645477 70 18059568075133616343
21293036 1 16226055491298692941
22096605 113 11025811893660150119
22485316 2 18409444782678554007
23402539 116 17313098636336884750
449060 23 18040151816673708949
449060 50 18200871914924919777
581208 293 18341039809091157370
94968 8 18411422804128870414

> <PUBCHEM_SHAPE_MULTIPOLES>
214.4
7.43
1.49
0.87
4.94
0.35
-0.03
1.64
-0.3
-0.44
0.07
-0.48
-0.05
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.104

> <PUBCHEM_SHAPE_VOLUME>
130

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$