128325
  -OEChem-05251321533D

 32 33  0     0  0  0  0  0  0999 V2000
    1.2733   -0.2861    0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.7517   -2.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    0.5043    2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -2.2138   -0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -1.2146   -1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.4039    0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -1.5517    0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    1.5159   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.4336    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099    0.8532   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    0.7289    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -2.4062    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -1.6463    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.1279   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -1.0160   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    0.8486   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.3079    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.6827   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    0.5262    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    1.5214    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    0.9815   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037    2.5551   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    2.4300    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    0.8564    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -2.9823   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -3.0792    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -1.2780    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    0.9907   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -1.0912    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    2.4584   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.3961    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979    2.1698    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128325

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
121
118
91
61
83
9
86
110
90
70
44
120
32
16
79
45
89
43
35
34
87
105
28
19
76
78
67
54
36
39
60
85
103
5
107
68
115
73
92
50
11
65
58
53
106
6
74
77
108
30
101
55
27
64
66
14
2
48
122
63
71
113
99
52
119
17
56
112
49
47
29
95
97
109
24
125
59
46
57
94
124
82
8
114
15
21
38
98
20
117
23
81
69
93
100
31
84
104
18
62
26
40
33
51
13
25
4
41
7
88
3
42
10
75
22
80
111
37
116
12
96
123
72
102

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 0.57
11 0.57
12 0.36
13 0.66
14 0.09
15 0.54
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.08
7 -0.73
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 6 8 9 10 11 rings
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001F54500000001

> <PUBCHEM_MMFF94_ENERGY>
44.3942

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18059855073628381345
11543360 7 15195277660001482721
11552529 35 16589443092346938387
12633257 1 16370728157629494417
12707595 3 9799689303006838587
12788726 201 17754453783099749739
12892183 10 16226042292975066049
13965767 371 17968365827899309356
1420 369 11746939784977485073
14251740 57 12252484223359359601
14251764 30 14274282637590993128
14251764 38 17905041457385003925
14341114 328 16950573211139596273
14848178 5 11819286602371783665
15342168 16 18334861623474723821
1798214 20 11167943532858445677
1798214 55 18411982463947269961
1813 80 10809344412618773395
18186145 218 17846501443433044499
193927 3 7853571344379191697
19752476 56 17489869310793272200
200 152 12895082824744800780
20403669 9 9007059067462456337
21475661 188 17680135288607425341
21503847 285 17895196558680234778
21864079 5 18262800799278959132
22646028 28 11169916078404274993
23503958 8 12180384834830780060
235170 7 16272205310348059805
23557571 272 17488740232663514159
23559900 14 17169843167622968931
23596394 208 12823286910010576386
312425 83 15626230095620545697
3472631 163 18060134375283328109
4028521 119 17846500352522050321
474 4 18335697226362960851
49207404 50 18041291988899372563
633830 44 16845581868464041569
7808743 9 18191594248989988356
960060 61 12823292399184528601

> <PUBCHEM_SHAPE_MULTIPOLES>
372.28
10.54
2.16
1.64
3.56
0.97
0.09
-7.32
1.99
-0.46
-0.22
-0.59
-0.38
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.835

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$