67179
 OpenBabel05082101303D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.4653   -0.2044    1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -0.3555    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6495    0.0803   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -0.8317   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.8494    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    0.5620    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -0.8462   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    0.2008    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    0.1207    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    1.5831   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    1.5403   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325    1.1215   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    0.0527   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -1.8530   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -0.4836   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -2.4877    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -2.1051   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -2.1211    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.3932    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.8282    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.5123    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.4365    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    0.7663    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -0.8998    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    2.1507    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    1.5909   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    2.1269   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    2.1208    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    1.7992   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67179

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
31
21
27
14
35
6
9
33
29
4
24
10
11
17
20
19
28
36
12
25
8
16
15
7
22
13
18
3
1
32
34
23
30
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
19 0.15
2 0.42
20 0.15
21 0.4
28 0.15
29 0.15
4 0.14
6 -0.29
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 8 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0001066B0000001F

>  <PUBCHEM_MMFF94_ENERGY>
24.144

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15936126374077228895
12932764 1 18411703153639344983
13380535 21 18202008758445323406
13549 16 12390973193139607857
14128692 85 8070031090316337254
14648413 74 18119805811619421389
15310529 11 18412259528061048571
15775835 57 18202004356061445473
16945 1 18334856151317181980
17834072 14 14274006814279689503
19973954 147 18265049141654448917
201361 129 18411985745481476442
20201158 50 10809337841213445273
20379382 53 18263917761627838654
20653085 51 17915753182866225608
20715346 28 17895473627052141943
21922407 69 18190716765480216687
305870 269 18337376202414891866
5084963 1 17916002608670249775
549884 4 14620797076505053011

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.82
1.56
1.22
0.85
0
0.05
1.74
-1.22
-0.69
0.17
0.31
-0.13
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
414.103

>  <PUBCHEM_SHAPE_VOLUME>
137.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
