5362580
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.1376    2.1586   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -1.0509    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642   -0.2309   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -1.4510    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    0.2553   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -0.2407    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    1.0891    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -0.2302    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -1.4136   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    1.1143   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.4847    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -1.9548    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -0.8413   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465    0.6523   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -2.0578   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -2.0633    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -0.6054   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    0.8525   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    0.7165    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117    1.5302    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    0.4828    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    1.9048    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -2.3609   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -1.4144    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -1.3838   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    1.1085   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362580

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
60
49
3
54
23
55
58
27
71
14
69
37
67
31
30
28
16
11
44
24
57
12
52
32
21
51
46
53
4
9
56
59
8
35
34
7
26
36
64
19
66
41
43
65
2
48
45
68
13
18
20
62
47
61
38
15
33
5
6
70
17
10
63
25
39
42
29
22
40

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
19 0.15
26 0.06
4 0.14
6 -0.29
8 -0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
1 9 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051D3940000003C

>  <PUBCHEM_MMFF94_ENERGY>
9.6966

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18261386698866835050
10149128 111 18342461439224562137
10149128 76 18339642359882267422
10857977 72 16081093658411785135
12162725 195 18272367568584781415
12932764 1 17458335330109434715
13618510 140 18337391659454051180
14325111 11 18409447011761520239
14390081 3 18335415820021161983
15775835 57 18411421725986519133
177051 138 11241967075203806649
18186145 218 18410572860086381967
18511873 20 18271241629791481742
19973954 147 18336548329819291638
20281407 28 9439402436871934667
20653085 51 18412831287145589131
20671657 1 18337112362384267532
20711983 171 17846781797697753357
20828058 19 9079121046703847017
21028194 46 18187085035856030247
22485316 2 8574709092350720859
23380061 81 18408045095628179050
3248919 1 18341037601425505475
81228 2 17170406374915862483
93112 12 18413388752104098167
9939556 21 18201711868873191999

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.6
1.75
0.77
3.16
0.54
0.02
1.82
0.09
-1.18
-0.14
0.45
0
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.534

>  <PUBCHEM_SHAPE_VOLUME>
127

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
