8049
 OpenBabel05082101303D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -4.4381    0.9367   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.9211    0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -0.2419    1.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -0.2625   -1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -1.5420   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -1.5322    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -1.5377   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.5135   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.4723   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -1.4653    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -1.4021   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -1.4179    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -0.1978    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2157   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    2.1664    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    2.1498   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3204   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    3.3064    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -0.6640   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.4251   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.6512    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973   -2.4165    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -2.4374    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.6788    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -2.4051   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -0.6415   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -0.6008   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -2.3585   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -0.5922    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -2.3511    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -2.3010    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753   -1.3755   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206   -2.3188   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -1.4051    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    2.1832    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226    2.2488    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    2.1799   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    2.2162   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    3.2412   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9581    3.3065   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    4.2785   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    3.2431    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    3.2796    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    4.2638    0.1011 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 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8049

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.06
12 0.06
13 0.66
14 0.66
15 0.28
16 0.28
2 -0.43
3 -0.57
4 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
00001F7100000005

>  <PUBCHEM_MMFF94_ENERGY>
6.9265

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11101153 10 18339356478986685469
12596602 18 17458065954498572683
13167372 99 18409443675083536930
13941219 33 9511172028178779997
13955234 65 18114453492870960674
14123255 352 18339077086800081407
14211702 104 8718825409618334569
14251764 38 18340208466721749225
14251764 75 18194409020448358444
14429114 114 18267860756238400040
15239154 128 18410569587105232354
17844677 252 18410578378951039395
17959699 21 18412261748680583434
20645477 70 11671785987971425450
21734292 116 18411415137354135017
23559900 14 17418100884388507318
54446538 1 18410568487593637062
633830 44 18341325678199986886
90127 26 18335710394775245883

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
15.62
3.58
1.09
0.14
4.2
0
7.96
-0.04
-0.02
0
0
-0.18
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
644.966

>  <PUBCHEM_SHAPE_VOLUME>
217.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
