5362563
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.2514    1.4480   -0.1301 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -0.8669    0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.0739   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    0.0602   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.4247    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -2.4685    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    1.0311    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.2014   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    1.2438    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -3.1717    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -2.7340   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -2.6038    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    1.6997    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    1.6003   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    0.2551    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -0.6196   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    1.2432    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    2.0941    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362563

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.08
16 0.15
17 0.15
18 0.15
2 -0.57
3 0.05
4 -0.01
5 0.2
6 0.18
7 0.18
8 -0.11
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0051D38300000001

>  <PUBCHEM_MMFF94_ENERGY>
12.6282

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339078181584270766
14325111 11 18411138047564920012
14390081 3 18343019982293754241
161256 15 18048322145492383501
16945 1 18194682562087275239
193761 8 17689716359505990220
20645464 45 18201720721212076520
20871998 184 17910964861119240870
21040471 1 18409734001444317660
23235685 24 18409445881953103757
23552423 10 18193278481644156583
241688 4 16969420712892236090
2748010 2 18410020948030288278
5084963 1 18058455463676148107
528862 383 18189889820998407842

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.6
2.08
0.64
0.24
1.27
0
-2.05
0.22
-0.39
0.06
-0.04
-0.04
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.218

>  <PUBCHEM_SHAPE_VOLUME>
113.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
