7148
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.7993   -1.7406   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    0.5707   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.2454   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -0.5599   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.9757   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.1648    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    1.3917    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    1.2775   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.8630    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    0.3581    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    0.0985   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    1.2020   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    1.7081   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -2.1194    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    0.7431    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    2.0881    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    1.9777    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    2.2266   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -1.5782    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    0.5927    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7148

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
2
6
5
7
4
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 0.06
20 0.15
3 0.09
4 0.42
5 -0.15
6 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
6 3 5 6 8 9 10 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001BEC00000003

>  <PUBCHEM_MMFF94_ENERGY>
24.1661

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18115028618496593241
12524768 44 18408324354465178999
12932764 1 18273221901767257407
14390081 3 18343300383433539497
15219456 202 18411419492687648314
16945 1 18335989782349799613
19973954 147 18339082588109991900
20201158 50 18411980243459565026
20645464 45 18410288107891303960
21040471 1 18041844982807274477
23552423 10 17894923896723441759
2748010 2 18261679177417681351
29004967 10 18336274517053720083
369184 2 18410008827832766043
5084963 1 18042415633505182213
6333449 129 18410008870819414303

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4
1.59
0.86
0.44
0.17
-0.11
-0.75
-0.59
0.25
0.01
0.19
-0.13
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
409.054

>  <PUBCHEM_SHAPE_VOLUME>
116.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
