65276909
  -OEChem-05062400513D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.6591   -1.9907   -1.0167 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    1.5695    1.1096 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.1657   -1.3244 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -1.8462    0.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    0.0804    0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -0.6242   -1.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.2189    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.5847    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.1826    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    1.6874   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.7996    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -1.3777    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    0.3360   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    1.3909   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -0.7864   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    1.9840    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    0.5979   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.9838    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -0.5000    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -2.8243    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    2.4288   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716    1.8301   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -2.4573    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    2.4686   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041   -1.4034   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    1.2798    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    2.9978    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    1.9033    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65276909

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
36
93
43
72
58
4
101
56
46
70
94
7
84
73
98
63
65
99
66
79
92
97
10
88
28
19
64
107
87
1
55
32
9
82
75
54
17
100
90
48
67
78
8
2
30
29
52
5
16
40
31
91
51
15
21
37
69
14
80
102
60
13
6
61
76
106
95
77
59
74
33
89
45
49
103
26
42
39
96
68
50
20
27
47
105
83
62
104
85
38
24
81
57
35
53
44
25
11
23
71
34
86
18
22
41
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.18
10 0.18
11 0.19
12 -0.15
13 0.34
14 -0.15
15 -0.15
17 0.19
2 -0.19
20 0.4
23 0.15
24 0.15
25 0.15
3 -0.19
4 -0.85
5 -0.57
6 -0.51
7 0.51
8 -0.14
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 4 donor
3 4 5 9 cation
3 5 6 13 cation
5 1 5 6 9 13 rings
6 8 11 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E40BED00000003

> <PUBCHEM_MMFF94_ENERGY>
22.4558

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 8718243712538575625
10498660 4 17749935731096455229
10681291 71 18337399249141122745
116883 192 17842565037519288094
12363563 72 14045741538511053635
12382932 28 8141817113477531287
13464514 151 18334017207308729490
13549 16 18059575758698343474
13764800 53 17313386776807712843
14251764 38 18050001392360642312
15163728 17 16952847057753363062
15775835 57 18334856087130055709
17834072 14 11311768441485358057
1813 80 17173181241870002834
18186145 218 17894348861032710298
19107657 9 18259981569939707133
19784866 34 18040720268522415232
200 152 9294995844123972969
20361792 2 14404909145059599027
20671657 53 16917072178668097002
20871999 31 18271807955620690527
21069387 34 13182728260847588471
21713013 43 17202483475441162735
21864079 5 17604139333706837637
221357 26 18271524303348703423
22646028 28 11239996771757097141
22926399 65 18408044030761204140
231179 274 16298652963079156230
23402539 116 18335416881511151916
23402655 69 18411984654660126892
23559900 14 18059850641760000770
25 1 18187086139588804994
251288 83 9223223053398516328
2637199 183 18337395933262677547
2748010 2 17112969128441114235
3082319 5 18342172297430593214
3797600 57 13046242540896908462
474 4 17676489479283669061
5161694 15 16845567613124720753
633830 44 18114183003713145398
6442390 28 17240782673935439891
76465 3 12175629430161466580
7832392 63 18413101753973219185
9882013 296 8358249354465114818

> <PUBCHEM_SHAPE_MULTIPOLES>
324.21
8.51
2.22
1.21
0.56
0
-0.05
3.68
2.92
1.39
-0.04
-0.07
-0.11
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.955

> <PUBCHEM_SHAPE_VOLUME>
188.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$