94060
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    2.5239   -1.9910   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.0877    0.3843 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3411   -0.7239    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.8115   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    1.3570   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -1.1918    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -0.5237    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    2.6253    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    1.3447   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -1.0549   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    0.8822    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.3833    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -1.6004    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.1285    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -0.2973   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -1.1540   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -2.2016   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    3.4256    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    2.9791    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    2.4563    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    0.4675   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.2528   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -0.4214   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -1.0823   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -2.0713   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.9389    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    1.2106    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763    1.6009   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.7169    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94060

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
17 0.15
2 0.14
21 0.15
22 0.15
29 0.4
3 0.14
4 0.28
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 7 10 11 hydrophobe
4 2 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00016F6C0000001D

>  <PUBCHEM_MMFF94_ENERGY>
22.995

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978792633829856988
10353120 184 17678192511183959839
12423570 1 15579825391858290900
12897270 3 17910678992390622389
14120999 15 17604447201362875900
14128692 85 18202008736917622263
14817 1 16037714990663977952
15852999 172 17756971677700915483
16945 1 18267870660231660520
20711978 78 18268691969711304117
207724 885 18263939751770476507
21040471 1 17467072277026116257
21922407 69 17772176776719970229
230 275 17605822840859672597
23552423 10 18341331210017175715
241688 4 18335981956766555081
5084963 1 17822858718100076323
63268167 104 18334296474292474305
7364860 26 18198903789116118073

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.47
2.28
1.13
2.32
0.69
0.14
-1.32
0.6
-1.41
-0.12
-0.02
0.16
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.874

>  <PUBCHEM_SHAPE_VOLUME>
137.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
