61448
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.0110   -0.5701    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    1.5102   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -0.0887    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -1.3851    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    1.1756   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.2844    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -1.7559   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    1.4781   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    0.3148   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.3946   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    0.0614    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -1.2800   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -2.2187    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.0365    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    1.1243   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779    0.6007    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.1346    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.9066   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342   -2.2788   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -2.4693   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    0.7231   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    1.5177    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    2.4473   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -0.8129    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -1.1825   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.3174   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61448

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
6 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000F00800000036

>  <PUBCHEM_MMFF94_ENERGY>
21.8684

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18341332279532253534
12897270 3 18340485676726804165
12932764 1 17060329734910750169
13839132 238 17749393671695064980
14390081 3 18186237350782034929
15310529 11 18272367568553171901
15775835 57 18269558406528188844
170605 34 18113615728706356752
19973954 147 18336825278032607453
20653085 51 18192721050882135321
20711985 344 16974216791419105854
21028194 46 18188771768197391776
230 275 17313107453408975076
23235685 24 18114738364406574732
23235687 12 18339920416165302155
23552423 10 18268427945439937315
29004967 10 17702933717521669867
3248919 1 18271233937958378131
5084963 1 18342167822259170339

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.31
1.74
1
2.35
0.16
0.11
-1.11
-0.73
-1.05
-0.51
-0.2
0.22
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
354.893

>  <PUBCHEM_SHAPE_VOLUME>
123.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
