24143
  -OEChem-12282222283D

 22 22  0     0  0  0  0  0  0999 V2000
   -1.1539   -0.0233   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.8479   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.6140   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    0.1576   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.3389   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.4527    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    1.5198    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    2.1105    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -0.4578   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.7312    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.2377   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -1.6515   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.6750   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    1.8107    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -2.1048    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -2.0489    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -0.6724    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    2.1361    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    3.1709    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    0.1901   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -2.0776    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -2.4390    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  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 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24143

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
6
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 -0.3
13 0.15
14 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 -0.15
4 0.03
5 -0.15
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 6 hydrophobe
6 1 3 4 5 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00005E4F00000001

> <PUBCHEM_MMFF94_ENERGY>
23.5287

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270385131950653194
14128692 85 18334863805217948324
161256 15 18340485685280068860
16945 1 18124024895496747005
20645477 70 18193829569362721399
20871998 184 18058444314183913910
20871998 22 18271537437137388878
21040471 1 17693660307841390860
23500284 5 18335422300968900755
23552423 10 18334016073194698820
241688 4 18410290281124027224
2748010 2 18341320141606905244
29004967 10 18192709166596681865
81228 2 18196651783149602192

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.1
2.12
0.73
0.1
0.61
0.02
-3.02
0.41
0.09
0.31
-0.21
-0.1
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.831

> <PUBCHEM_SHAPE_VOLUME>
116.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$