8141
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0128    1.9715    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    1.1323   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    1.0847    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    0.2071    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    0.2068   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.6786   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.7031    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -1.6188    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.6020   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    2.6278   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    2.6197    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    1.8153   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    0.5635   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    1.7417    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    0.4856    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    0.8054    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.4692    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    0.8374   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.4359   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -1.2743   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -0.0441   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   -0.0962    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.3272    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.0568    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -2.2231   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -2.2974    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -2.2409    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -1.0095   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -2.2488   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8141

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00001FCD0000001A

>  <PUBCHEM_MMFF94_ENERGY>
-2.1858

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18187922812018331413
12006461 19 18340772632224475755
14128692 85 18334019363166183740
14251710 61 18410862061493421935
14252887 29 18191023611113393489
14390081 3 9655310245410268769
19766037 51 18261968417410686151
19782 4 9655296986445845075
20211469 16 18411703166508376870
20281407 28 18411700958974256104
20645477 70 18192138507535926863
20653085 51 10881399803143370904
20711983 138 18272364239937868745
20711985 344 17823401726510202189
20871998 22 18411135869969041241
21061003 4 17274814714999101400
23500284 214 9367340465903616823
4416823 128 18410858762995189047
94968 8 18261675990330693875

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
6.1
2.01
0.85
0.08
0.16
0
-5.3
0.03
0.02
0
-0.01
0.02
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
321.758

>  <PUBCHEM_SHAPE_VOLUME>
123.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
