520722
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.1974   -0.7101   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    1.0430    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -1.4878   -0.4222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    1.8988    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    0.7785    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -0.4646   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    2.0124   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -1.1750    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -0.6921    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    0.0198    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -1.2231   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.7684    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1266    2.8430    0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    1.9602   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    2.9944   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    1.2936   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -2.2701    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.8297    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -1.2225    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078    0.3746    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -0.8474   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    0.2317    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -2.0447   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520722

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
4
11
8
15
14
3
10
13
2
9
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
11 0.16
2 -0.62
22 0.15
23 0.15
3 -0.62
4 0.14
5 0.17
6 0.39
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0007F2120000000C

>  <PUBCHEM_MMFF94_ENERGY>
35.2482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341054137207740315
12138202 97 17971469598457385093
12423570 1 8103508436248596490
161256 15 18342182171702578148
16945 1 18339068389211608622
17844478 74 18334861619026827397
20201158 50 18408884048970695859
20711978 78 17274829008444495260
21040471 1 17907295451604418124
21501502 16 18338240349365524016
23552423 10 18260834743934570334
2748010 2 18270391681897092356
29004967 10 18336830904281412426

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
4
2.03
0.78
1.11
0.84
0.02
-1.45
-0.52
0.56
0.15
0.13
0.09
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.172

>  <PUBCHEM_SHAPE_VOLUME>
124.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
