5927348
  -OEChem-05251308503D

 39 39  0     0  0  0  0  0  0999 V2000
   -3.5573    1.6746   -0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -0.7031    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    0.5836   -0.0615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -0.5447    0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.2397    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -1.3924   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.4986   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -0.7067    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -2.3467   -1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822    1.7583   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.4952    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    0.7720   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.7233   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -1.6646    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    3.0224    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -0.3977    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.6159    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    2.0740   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -2.3353    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -0.9572    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -1.9536   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -0.6725   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    0.3834    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -0.9670    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -1.1255    2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -1.8081   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -3.0596   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -2.9154   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -1.4340    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    1.6483   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -2.6208    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    2.8766    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    3.8192    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    3.3171   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -0.3741    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -2.5268    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    2.8871    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    2.0527    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    2.3025   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5927348

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.51
11 0.1
12 -0.14
13 -0.15
14 -0.15
15 0.06
16 -0.15
17 -0.15
18 0.14
2 -0.79
29 0.4
3 -0.49
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.46
5 0.37
6 0.37
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 4 donor
3 2 3 7 cation
6 11 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
005A71B400000001

> <PUBCHEM_MMFF94_ENERGY>
53.178

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335419050163772104
10616163 171 18342171150885516910
10680689 15 18342177765219275614
11405975 8 18262235508963604344
12403814 3 18342179985833392883
12553582 1 18268707379995913474
12932764 1 18202561808683451362
14289901 80 18412255156111395394
15375462 189 18271811267103863890
15442244 35 18193552273346205450
17492 89 18409446964617704506
18186145 218 17561365114935627920
19050596 39 18334293145951224408
20510252 161 18334300863822891369
20645477 70 18341607067160975774
20681651 13 17917704729642186155
21524375 3 17977379439561432461
21652331 79 18410578422053342448
21709351 56 18334571339979109628
221490 88 18335426734129212194
2306618 200 17917710176087472249
23402539 116 17895187784552581448
23402655 69 18411135810535656052
23559900 14 18264764364422738434
23598288 3 18411417306565314047
3545911 37 18261114032636017660
4214541 1 18262237716376483408
5104073 3 18261391118556988328
58051976 100 18336264522791546470
633830 44 17967248689857456658
77779 3 18334579014573951288
9709674 26 18267022756388945054

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
9.37
2.72
1.17
6.39
1.24
0.04
0.49
1.2
-0.99
-0.5
-1.59
-0.65
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.117

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$