5352837
  -OEChem-09042103363D

 25 24  0     0  0  0  0  0  0999 V2000
   -4.3639   -0.7035   -0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    0.5781    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -0.0426   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    0.6440   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.1251    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.3184   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    0.6620    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -0.8276    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -1.5036   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -0.0030    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    1.5899    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    0.5407   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -1.0478   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.3615   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    1.2122   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    0.8732    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.7311    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    2.4016   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    1.2304    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.2476    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -1.0564    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -1.1431   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -1.3232   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -2.5859   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -1.5909   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352837

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.15
19 0.15
25 0.4
4 0.14
5 0.28
6 -0.29
7 -0.29
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0051AD8500000001

> <PUBCHEM_MMFF94_ENERGY>
1.6029

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17917986213229891221
14251710 61 18410017610925270531
14251717 144 18408881845552421579
14252887 29 18410855456297450986
14325111 11 18408603686474826361
14390081 3 10663819680526546289
177051 138 18342739615502716115
18342897 55 8646486289243124793
20201158 50 18040154011090988674
20645477 70 18335134315159223351
20724930 31 18409166572367819554
20871998 22 18340204069080783078
21119208 17 12685090367510325650
21293036 1 14706933938184635420
230 275 11672061947924810730
581208 293 18261950846820420858
94968 8 18259989253863345402

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7
1.32
0.84
5.56
0.09
-0.01
3.13
0.49
-1.15
-0.11
-0.18
0.02
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.43

> <PUBCHEM_SHAPE_VOLUME>
116.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$