146149820
  -OEChem-06142410143D

 39 41  0     0  0  0  0  0  0999 V2000
   -3.8747    0.7455    1.1040 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    4.0209    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -3.7063   -0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.7601    1.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -0.4132    0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    2.3363   -0.8587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.5605   -0.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998    0.0106    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    1.4415    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.7214   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    2.3808   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -1.1851    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    3.1697   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    2.8979   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -1.9270   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.8980   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    2.1936    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -0.1398    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -1.6126   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -2.5335   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -2.4998    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -2.3953   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -3.7613    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    1.7562    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    1.5605    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.5932   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.0862   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    2.1168   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    3.4074   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973   -1.8226    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -0.3249    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    1.6466   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    2.5514   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    3.8530   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    3.1576    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -3.0714   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -2.2683    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -2.1890   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -4.7490    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  3  0  0  0  0
 16 17  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149820

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.09
11 0.3
12 0.2
13 0.57
14 0.24
15 -0.2
16 0.05
17 -0.11
18 0.38
2 -0.57
20 -0.18
21 -0.15
22 -0.01
23 -0.01
3 -0.28
32 0.37
35 0.15
36 0.18
37 0.15
38 0.15
39 0.15
4 -0.21
5 -0.21
6 -0.73
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
5 1 7 16 17 18 rings
5 3 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B611BC00000001

> <PUBCHEM_MMFF94_ENERGY>
16.3924

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18409730664666477689
11014199 57 18338234976346021738
11069576 57 17691392431991491303
11756154 67 18409173203470530439
12107183 9 18340501049227237907
12147406 95 18269556215963220966
12553582 1 18262787476242550915
12596599 1 18270413770655569185
12633257 1 18342747286388088377
12990986 174 18410291398300762182
13140716 1 18412261739932432096
14114206 34 17240475892747312522
14114211 68 17103142724573144551
14117953 113 18339359665857499223
14178342 30 18195515111818800569
14251757 5 18267020549218788506
14863182 85 17254275038733767069
15042514 8 18410577245047719462
15927050 60 17189251596389481789
16110190 28 18412270523330307128
16728300 4 16957019403226893907
17492 89 18194402414424920267
19319366 153 17532660013933865570
20291156 8 18193555799313901895
20775530 9 18338509832835969834
21421861 104 17833288771790992545
23379529 103 18341337708608734430
23559900 14 18340194306324707211
2818148 4 18336839700342916148
3737641 26 18264778838072090076
4409770 3 18118959192050854116
445580 160 18125726691343704342
484989 97 18334285467177628925
56633871 153 18412270562259787243
57091435 65 17907862051884435063
6034566 193 10993707821057001994
6287921 2 17982445194129838392
6371380 46 18055908792878378120
70251023 43 18192711361373014915
7097593 13 18339368594757507609

> <PUBCHEM_SHAPE_MULTIPOLES>
445.52
10.46
5.32
1.05
15.7
0.14
-0.06
10.57
-0.38
-3.41
1.01
-0.14
-0.08
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.976

> <PUBCHEM_SHAPE_VOLUME>
257

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
