526624
 OpenBabel05082101313D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.9401   -2.3651    0.3946 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -2.3703   -0.3717 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.4037    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.4187   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.6739    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -0.6447   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    0.1387   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.1563    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.1445    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.1290   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -0.0840   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -0.0453    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    1.3987    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    1.3936   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.1363    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -0.1705   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -0.9774   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -0.2090   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    0.7679   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.9376    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -0.1600    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.8115    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    2.3439    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    2.3343   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526624

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.05
10 -0.15
11 0.18
12 0.18
13 -0.01
14 -0.01
15 0.15
16 0.15
2 -0.05
23 0.15
24 0.15
3 -0.28
4 -0.28
5 0.05
6 0.05
7 -0.04
8 -0.04
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
5 3 5 7 9 13 rings
5 4 6 8 10 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0008092000000043

>  <PUBCHEM_MMFF94_ENERGY>
13.5504

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11602828969083410262
13299463 15 14476961194236341924
141345 1 12022275376093888239
14817 1 15260541144074018215
15775835 57 17844259418907045577
15852999 172 18337933650014521259
15881359 60 18041845133390027819
16945 1 18339063952199317831
17492 54 15835875253172673153
20082192 1 18114478823806583267
20511035 2 17622186575841800985
21922407 69 18191607417011220290
22802520 49 17412509961975376084
23419403 2 16105780107900149966
430814 3 17765482782210145481
5084963 1 18200891590164561535
549884 4 17486803812092658768

>  <PUBCHEM_SHAPE_MULTIPOLES>
284.07
3.32
2.12
1.82
0.02
1.23
0
-0.86
0
-0.01
0.01
0
-0.4
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.93

>  <PUBCHEM_SHAPE_VOLUME>
168.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
