8205
 OpenBabel05082101303D

 44 43  0  0  0  0  0  0  0  0999 V2000
    4.0820    0.5038   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    2.3175    0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -2.5849    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -2.1588    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.8587    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -0.6947    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -2.2762   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.3270    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613   -1.5327   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    1.1113    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -0.0184   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    1.4744   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    0.7442   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    2.9320   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    1.3712    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    0.9970    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -2.4395   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -3.6631    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -2.8027    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -2.3558    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -2.0338    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.7877    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555   -0.5208    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -0.0248    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.1070   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -3.3531   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -0.4535   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -1.0174    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -1.8847   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.7772   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895    1.2585    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.7989    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.2151   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.3468   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9055    0.8311   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244    1.2961   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    0.3955   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.8151   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    3.5998   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262    3.1711   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693    3.1379    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.0119    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    1.6944    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    1.0578    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8205

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
15 0.66
16 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000200D0000000D

>  <PUBCHEM_MMFF94_ENERGY>
4.2832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 10303514140153505289
12633257 1 17168143455378502661
13103583 49 16515683377152794858
14251732 17 18408597059192465944
14251740 57 9150297962167368477
14251764 30 8430319073154164640
14251764 38 18266735973012115173
14932701 244 18197762492627434295
14957384 54 18269265932445941714
18186145 218 17344095054514239054
193927 3 8142085355707378383
19752476 56 18198061370405432545
19782 4 18342741835805869678
20621476 13 18342462542793962112
20765182 33 15936958627228364457
212916 134 18040437693997504307
21304303 282 18126823079807875071
21388113 180 18341610472732924809
21475661 188 18410011043904177988
312425 83 16055775139413055489
341906 21 18261679271653786542
43658 37 18338801113771565343

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.94
3.35
1.67
4.93
0.22
0.2
-12.51
0.97
2.33
-0.01
-1.37
0.06
2.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
577.651

>  <PUBCHEM_SHAPE_VOLUME>
202.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
