11514
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.6482   -0.2933   -0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    1.0667    0.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.4486   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -0.0161   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168   -0.8517   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    0.5324    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    0.9598   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584   -0.5174    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.0948    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -1.4347    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    0.9082    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -1.1625   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394   -0.0677   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -1.8576   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.8642   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    1.5511   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    0.5565    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    1.7574   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    1.1347   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    1.0718   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.2575    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.4926    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331   -0.3949    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -1.8156   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -1.4604    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -2.1237   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581    0.5382   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    1.9165   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    0.9833    1.1844 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  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 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>
11514

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 7 8 hydrophobe
3 4 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00002CFA00000005

>  <PUBCHEM_MMFF94_ENERGY>
12.2738

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15482671273217852172
11062470 55 18334297552207822925
12932764 1 17240474810726770685
14144814 61 17846782888366128451
14325111 11 18335422378399286767
18186145 218 17821729424984486166
190213 19 17846501426068513375
19026448 5 17967250909743476127
20201158 50 18201721730350082039
20279233 1 17632855317591563591
20281407 28 18060140937866301035
20281475 54 18410011026798304623
20645477 70 16916226555104596759
22485316 2 18040432196243920027
23402539 116 17603297154986332142
3248919 1 18413389813050366127

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.96
1.19
0.9
3.07
0.1
0.11
-0.22
0.18
0.35
0.01
-0.69
0.01
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.087

>  <PUBCHEM_SHAPE_VOLUME>
136.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
