71684698
  -OEChem-07222402313D

 23 22  0     1  0  0  0  0  0999 V2000
   -1.4009    2.8102   -0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -2.3968   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    1.5888    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    0.2948   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    1.5398   -0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8711    0.3667    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.4774    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -0.4914   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -0.8530    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -1.4894    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -1.8471   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    1.8117    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    2.4333   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -0.5513    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    0.0815   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    1.4089   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    1.2277   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    0.5348    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.5291    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    2.7989   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -0.5777   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -1.3743    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -2.7291   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  3  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71684698

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.5
11 -0.18
19 0.15
2 -0.57
20 0.4
21 0.15
22 0.06
23 0.18
5 0.42
6 0.2
7 -0.29
8 -0.14
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
4 3 4 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0445D25A00000002

> <PUBCHEM_MMFF94_ENERGY>
6.9777

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18187921738260728573
12006461 19 18341051916493526419
12500047 106 17976253543917811260
12757275 245 18337675187894348350
12932764 1 17314510323447179012
14251705 54 18413393120497463646
14251710 61 18413111645578684214
14252887 29 18193838364822007057
177051 138 18410855481946149510
18342897 69 18336260142009183626
20211469 16 18410012156210926326
20281407 28 18412266155153485720
20281475 54 18411706507977232368
20524608 308 18193555562653344344
20645477 70 18046335612024249303
20871998 184 18201718431466902988
20871998 22 18339078319070735817
21354914 83 18338517430991805830
23500284 5 18412831299908918545
27216 239 10663807603099843167
4416823 128 18411420626458976074
449060 23 18333169466252355962

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.34
2.68
0.67
4.57
0.25
0.01
-6.7
-0.02
-1.91
-0.12
-0.01
-0.01
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.725

> <PUBCHEM_SHAPE_VOLUME>
133

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
