1332849
  -OEChem-04252413413D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.4724   -2.2449    0.1995 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -2.8662   -1.5132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    1.9514   -0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    2.6175    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -1.1222   -0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.7191    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.6770    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -1.1946   -0.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -0.1773    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    0.3168    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -1.5540    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -0.7014    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    0.6870    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -2.4480    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    1.7083    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.5381   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    3.3144   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.1253    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    3.3770   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.1216    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    0.7397    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    0.2362    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674   -0.8970   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1251    0.1224    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    1.4559   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952    1.1818    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -3.5029    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089   -2.3551   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -2.1844    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.2211    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    3.7044    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    3.9105   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -1.8273   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759    4.4078   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    2.7773   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    2.9641   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.6211    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    0.6477    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182   -1.6161   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1332849

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.09
11 -0.14
12 0.1
13 0.18
14 0.18
15 0.81
16 0.5
17 0.28
18 0.71
2 -0.38
20 0.05
21 -0.15
22 -0.15
23 -0.01
3 -0.43
30 0.37
33 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.28
6 -0.57
7 -0.49
8 -0.49
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
5 5 20 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>
11

> <PUBCHEM_CONFORMER_ID>
0014567100000001

> <PUBCHEM_MMFF94_ENERGY>
53.83

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18271514412772224890
10670039 82 18262816085985061316
1100329 8 18119530092242363371
11014199 57 17765705111804743934
11595378 159 18116689916716647392
12011746 2 18411692167371555549
12107183 9 17686329872672778706
12236239 1 17748826328296249850
12403259 415 17846773027506280738
12596602 18 17676203606835453858
13140716 1 18267030638344523153
13402501 40 18272088288114897482
14117953 113 18337392647739570197
14341114 176 18410296912843429138
15196674 1 18410575136287368457
15961568 22 18262241127266858364
167882 2 17900263301735508973
18336668 15 17967814984968241348
19784866 170 18413109433607158235
200 152 14129057019194562834
20642791 13 18342182125149008299
20642791 178 18335434499388301037
21033648 29 17917698120035313938
21267235 1 18336833095316431923
2297311 6 18409455790727453326
23402539 116 18409725175381879159
23557571 272 18340493265955141340
23559900 14 18339915013408018313
24941158 1 13457942837145491476
335352 9 18408322194840525285
34934 24 18336260142563344195
350125 39 18343022220129919296
3524813 1 18202274806041639520
4214541 1 18412825759685910826
5104073 3 18270677568005975634
59554788 191 18337110172267249983
59755656 215 18201444627808652926
9925002 15 17626939025916545623

> <PUBCHEM_SHAPE_MULTIPOLES>
447.59
12.26
3.56
0.99
11.4
2.28
-0.26
-3.64
3.37
-2.6
-1.49
0.34
0.06
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.7

> <PUBCHEM_SHAPE_VOLUME>
260.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$