4492007
  -OEChem-05211306233D

 46 45  0     1  0  0  0  0  0999 V2000
   -0.0372    0.2788    0.3045 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0706    1.7495   -0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.7588   -0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    0.1134    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    0.3647    1.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -0.3709    0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.6691   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -0.3405   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.3688    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    0.9608   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -2.7676    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    1.3146    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    1.9814   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -2.3996   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    1.4704    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    3.4610   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -3.8973   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    1.8778    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.7079   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -0.4732   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -0.0146   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -1.1942    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804   -1.3445   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    1.7362    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    1.0518   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -3.4423    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -3.1891   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -2.7974    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1064    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    0.7943    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    2.3867    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    1.6711   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    1.4213   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075   -2.1469   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -2.0650   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    2.1282    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    1.5897   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    4.0421   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    3.8043   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    3.6771   -3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -4.1618   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -4.2517    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -4.4236   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    1.2403    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    1.7579    2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210    2.9196    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4492007

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.97
10 0.27
13 0.28
14 0.28
15 0.28
2 -0.55
3 -0.56
4 -0.56
5 -0.7
6 -0.81
7 0.27
8 0.56
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
1 6 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00448AE70000000A

> <PUBCHEM_MMFF94_ENERGY>
23.998

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.262

> <PUBCHEM_SHAPE_FINGERPRINT>
12507560 14 17911520887611689914
12633257 1 18128252290383573874
13140716 1 18410857620729476706
13931106 250 17975102402298344006
14178342 30 18339920536466649698
14787075 74 17125353959224277568
14943834 7 18121517992232719197
16945 1 18129672893402116080
21330990 113 17618525189231188525
21501502 16 18343014497778707946
21524375 3 16886646234995667596
23184049 59 18265626385469787721
23388829 49 18122906700718749758
23402539 116 17749657580709358760
23557571 272 17631191838119129637
23559900 14 17417261905402475246
23598291 2 18337685224800318462
2748010 2 17329706522892998550
45790113 53 17976538317244561490
59554788 62 18260820514650110828
6992083 37 18408890628939571701
81228 2 18335125527503109435

> <PUBCHEM_SHAPE_MULTIPOLES>
345.82
6.41
4.17
1.57
2.33
2.15
0.22
0.58
-2.81
-2.02
2.27
-0.85
-1.32
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.491

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$