61035
 OpenBabel05082101303D

 39 38  0  0  0  0  0  0  0  0999 V2000
    3.4010    0.3749   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    1.0790    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.9577    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -0.5000    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -2.2936   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -0.2233    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -1.4497    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    1.2143    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.8531   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    1.5737   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.9814   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    0.6877   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617    0.3318   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    1.3099    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    2.6876   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -2.6225    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -2.1774    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.2968   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.1790    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -2.1958   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -3.3511    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051   -0.9368    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -0.4061    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -0.3960   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -1.5308    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    1.9117    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    1.3548    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.7583   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -2.9035   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    1.5474   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    2.6075   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -1.1123    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288   -1.3023   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    0.3635    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.2880   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    0.6496   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.8408   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    3.4273    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    2.8218   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61035

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 0.28
12 -0.29
13 -0.3
14 0.66
15 0.06
2 -0.57
34 0.15
35 0.15
36 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000EE6B00000018

>  <PUBCHEM_MMFF94_ENERGY>
8.0193

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10730089 43 17458633353895707484
11089746 13 18261107431255628274
11128504 68 17846495911826435951
11543360 7 17274822411549094007
12596602 18 13985247495493459108
12670546 177 17989485191368650007
14123255 352 18334860562512579208
14123255 52 18408889537727936194
1420 369 9367342626293116019
14251732 14 16056591101895123423
14251758 9 8430325632233597355
14251764 38 18335703823375095125
14480069 147 13038093007814224300
14957384 54 18114736139972029936
15003188 100 18410293614055254014
17834072 32 18410581681769801571
193927 3 12031783673831715115
19782 4 18040716944170508427
20281475 54 8862643695379471571
20621476 13 18410015412023477252
20621476 82 16950841393603775421
20765182 33 12036270707996825421
21095088 737 18343582954127882241
212916 134 16153429424575480835
21388113 180 18186798110234161901
21591340 35 15006356011415232109
22765269 38 18187354429126621797
328317 168 18411697682119905055
341906 21 16732991894685354943
43658 37 18341893000028649362
445580 182 12685352085320990189
573450 72 14057013723746075425
59345606 38 18410013247153783499
633830 44 17986129426072781835
8217 86 17774145942723338695

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
12.31
2.7
1.29
2.33
0.16
0.09
7.88
2.89
-2.55
0.1
1.68
0.12
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
544.299

>  <PUBCHEM_SHAPE_VOLUME>
187.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
