352938
  -OEChem-05092417073D

 30 31  0     1  0  0  0  0  0999 V2000
    2.6563   -2.3999    1.0745 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.5985   -0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    2.6698    0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.7416    1.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.5921   -1.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    2.2715   -1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2847   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    0.8519   -0.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -0.6127    0.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.2565    0.6404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7794    0.7363    0.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7061    0.6105   -0.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5431   -0.6811    0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7414   -1.2788   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -0.9199    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    1.1931   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.2456    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2872    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.9675    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    1.3227   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    1.2503   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -1.3443    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955   -0.6967   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -1.3277    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    2.9356   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    1.6615    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -1.5939    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964   -2.9499   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    0.0216    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138   -1.4900    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
352938

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.15
10 0.28
11 0.28
12 0.58
13 0.28
14 0.28
15 -0.04
16 0.84
17 0.16
18 0.49
2 -0.56
25 0.4
26 0.4
27 0.15
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.47
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
1 9 donor
5 2 10 11 12 13 rings
6 7 8 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000562AA00000001

> <PUBCHEM_MMFF94_ENERGY>
49.6838

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.948

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18059866038658658881
11578080 2 18196624450247366405
11769659 78 18409442596287031790
11806522 49 18337666520660771182
12251169 10 18338524036187186073
12553582 1 18187089425244034954
13538477 17 18343869904940157153
13764800 53 16415208832149026755
14787075 74 17696461163304924880
15375462 189 18196378237310286827
16945 1 18041568030283595796
19050596 39 18410299103086742192
19422 9 18343025527006596398
19433438 48 18411134718949428658
200 152 18335413595296739511
20442098 301 18340208479521793538
20645477 70 17604424218729156550
21634736 98 18193839473171826926
22112679 90 18201167640982770597
22445834 79 18335708182629217864
2255824 54 18187936143871397580
23388829 49 18408605859411851596
23402539 116 18336537257810561366
23557571 272 17489878128229261529
23598291 2 18338249227089480964
2748010 2 17475811848748077629
6992083 37 18193561060200699889
7097593 13 18267587901170673642
77492 1 18340214067242545277
90316 7 18343308028834451521

> <PUBCHEM_SHAPE_MULTIPOLES>
318.87
7.01
2.33
1.1
1.46
0.01
0.14
-2.96
0.61
-0.64
-0.14
-0.56
0.08
-1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.047

> <PUBCHEM_SHAPE_VOLUME>
179.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$