654234
  -OEChem-04252422333D

 28 29  0     0  0  0  0  0  0999 V2000
    1.3269    0.2047   -0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -0.3447    1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580   -0.9952   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -0.3183    1.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569    1.2401    0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.2131   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    0.2314   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    1.3945   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -0.9592   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.4036    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -0.9500   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.0770    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.0865    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    0.2408    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    0.1612   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574    0.0320   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -0.2764    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715   -1.1142    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    2.3113   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -1.8825   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    2.3348    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.8861   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    0.3989   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963    0.1489   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -0.4677    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563   -2.1507   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038   -0.4618   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324   -0.8688    1.1710 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 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
654234

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
102
105
35
41
127
39
83
110
120
12
89
58
13
80
65
97
106
125
104
84
123
124
16
69
73
50
76
37
51
121
75
72
26
107
55
109
101
46
77
74
27
126
40
54
99
29
111
78
70
4
52
119
94
63
2
44
100
38
116
21
108
95
56
30
112
92
60
3
43
88
42
91
10
6
87
66
64
98
79
28
90
5
20
49
7
114
122
53
93
19
113
34
81
22
31
96
24
86
11
68
23
71
18
32
115
25
82
36
85
103
62
59
47
8
118
48
117
61
14
33
67
17
57
15
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
10 -0.15
11 -0.15
12 0.05
13 0.81
14 0.63
15 -0.15
16 -0.15
17 -0.01
18 0.28
19 0.15
2 -0.28
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.43
4 -0.57
5 -0.57
6 0.08
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 acceptor
5 2 12 15 16 17 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0009FB9A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.6806

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 14476964501419305510
117890 112 8646767790153182310
12107183 9 17321533887286425176
12236239 1 18113057125555147228
12815109 37 12324241667591062774
12916748 109 18273216391814729552
13288520 33 18408041827901839375
13533116 47 17676201343514335034
13862211 1 18411979191630758927
1420 363 18060140950898935095
14341114 176 16845576430529114368
14573314 32 17346043285548579324
14911166 2 11097855198843005199
17834072 33 17967814972072373670
19141452 34 16917063403643866127
200 152 16660361471958118413
20645477 56 17203600489208154556
20645477 70 15430304799316303418
21033648 29 16773502288029707169
21267235 1 18410300223962455951
22224240 67 16988844995406249215
2297311 6 18130516266403143668
23035841 295 18260831492301598483
23175994 123 16487257677212128120
23402539 116 18201714051006488421
23557571 272 18059304162663703484
23559900 14 11314031262570298324
26918003 58 16805045116146103009
34797466 226 17988655137694860108
42788 4 18272370875572514236
4463277 17 18408886247967629645
465052 167 18261680358412615127
474 4 17532945011570060748
542803 24 17967817141331538476
7495541 125 18343018930306263848

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
13.87
1.15
0.97
0.4
0.19
0.1
-2.52
1.06
-1.44
-0.03
0.96
-0.06
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.999

> <PUBCHEM_SHAPE_VOLUME>
187.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$