70052076
  -OEChem-04262405453D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.7894    2.3005    0.2169 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    0.0583   -0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -1.2742    0.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.6722    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.2874   -0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    0.7321   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9030    0.4110   -0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8841    1.6516    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.3265    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.5379   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.9637   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.7446    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    0.8876   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.6649   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.4178    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    2.3913    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -1.0228   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    1.1170    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    0.2006    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -0.8554   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -1.8051   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -2.0969   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -0.1550   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675   -1.6410   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -1.0143    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70052076

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.66
11 0.28
12 0.28
17 0.36
2 -0.43
22 0.4
3 -0.68
4 -0.57
5 -0.9
6 0.5
7 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
042CE8EC00000001

> <PUBCHEM_MMFF94_ENERGY>
14.2302

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18413387648608440704
11769659 78 18187359887708190906
11806522 49 18336546109263151398
12032990 46 18341897364005403646
12251169 10 17988646319905013103
12932764 1 16987415556790003110
14252887 29 17988653990273765118
15375462 189 18409446994497320123
18186145 218 12613044863641838222
20201158 50 18259987080414682427
20281407 28 18409730634111024673
20645477 70 18341608282968822127
20671657 53 17530685411330218653
20871998 184 18059571330608108805
20871998 22 18202013092056470391
21501925 9 18341889727379568865
22485316 2 18335135367230739539
22959321 105 18187362082542162924
23402539 116 18187359896588210926
25610 137 18410575093580398996
3312278 4 18337669702830792645
5493415 88 18411695499976143713
83771 10 18409449202326580041
8809292 202 18187368795687108659

> <PUBCHEM_SHAPE_MULTIPOLES>
228.21
6.84
1.91
0.69
0.08
0.84
-0.01
-4.36
0.56
-0.63
0.26
-0.06
0.04
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.367

> <PUBCHEM_SHAPE_VOLUME>
142.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$