51120147
  -OEChem-04232406433D

 43 46  0     0  0  0  0  0  0999 V2000
   -2.2714   -0.1865   -1.7760 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    0.6779    0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -1.8429    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180    4.9966    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    3.3225    1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.2037    0.6675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -0.3431    2.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -0.1254   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    0.3323   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918   -0.0377    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -0.8603    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -1.3187   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    1.7572   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.5854   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.4190   -2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -2.0801   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.6336   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    3.1321   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -1.6304   -2.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.2252   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -0.8624    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -2.2849   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -1.5874    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    3.7920    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455   -2.9859    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -2.6434    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    0.5582    3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -1.0815    3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.9479    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.5976    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782   -0.0438    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -1.3400    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    2.4555   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -0.0777   -3.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -3.0190   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683    3.7778   -1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    3.0715   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -2.2204   -3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -2.5579   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -1.3284    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -3.8096    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -3.2001    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    5.4275    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  2  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51120147

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.28
11 0.28
12 0.08
13 -0.09
14 -0.18
15 -0.15
16 -0.15
17 0.33
18 0.2
19 -0.15
2 -0.36
20 0.04
21 0.23
22 -0.15
23 -0.15
24 0.66
25 -0.15
26 -0.15
3 -0.36
33 0.15
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.5
5 -0.57
6 -0.57
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 24 anion
5 1 6 17 20 21 rings
6 20 21 22 23 25 26 rings
6 8 9 12 15 16 19 rings
7 2 3 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
030C081300000001

> <PUBCHEM_MMFF94_ENERGY>
83.0814

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.892

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17774176590961051112
12156800 1 13855282910271603083
12160290 23 18117847599091628565
12363563 72 18261387896914998467
12549972 3 17628068997758430154
12553582 1 18267605648181574615
12633257 1 17203606003989068934
12788726 201 18262814981619666509
13583140 156 16630533907909514691
13681431 1 18192440881543983541
13692114 37 17906743497411567801
14468879 13 17269995503916246248
14848160 33 18117000094580573135
151778 21 10231219051303401351
16752209 62 17971196928649259261
1813 80 18340780346217899995
20600515 1 18189036668869096157
21033648 29 17417270761841304779
21452121 199 18115024224639651924
2255824 54 17550409752775270765
23419403 2 17104474125521950005
23557571 272 18339071601541255871
23559900 14 16735496741330220991
3380486 145 18057860602411214653
35225 105 18051431573150532241
394222 165 17264410328602380511
463206 1 17896032307798528995
59554788 281 17902778679286321733
81228 2 18267585706643222413
9841814 1 18192723469106867803
9981440 41 16982886621235157768

> <PUBCHEM_SHAPE_MULTIPOLES>
510.46
7.27
4.4
2.56
1.18
6.6
0.03
-8.43
-2.8
3.28
-0.93
-1.88
-0.91
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1108.431

> <PUBCHEM_SHAPE_VOLUME>
278.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$