24218
  -OEChem-12282222293D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.0190    0.7586    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.7511    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -0.5734   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.1904    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    2.4515   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.4737   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    0.2901    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.0418   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -1.0551   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -2.2976    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    2.5116    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.2936    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    2.2255    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    1.7427   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    3.1731   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    2.9957   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -2.5149   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    0.6265    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -1.7415   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.3571   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -2.5488    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -3.0737    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  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>
24218

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 -0.3
13 0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 0.03
4 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 5 hydrophobe
6 1 3 4 6 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>
00005E9A00000001

> <PUBCHEM_MMFF94_ENERGY>
26.7816

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8820009200094075097
12524768 44 18056477253400940078
12716758 59 17403462265495677800
13024252 1 16664609830221705306
14128692 85 18272652337532506174
16945 1 18410293635508932563
18185500 45 18266462001132013947
193761 8 18411698824507417723
20511035 2 18273207591168166653
21040471 1 17619341447681286792
23552423 10 18338234972113942215
241688 4 18122620557107333210
2748010 2 18124026836753152639
5084963 1 17338168841005402033
528862 383 18336261344304581818
54338 74 18048875199862286226

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.91
2.73
0.73
0.73
0.44
0.02
-0.65
0.08
-1.93
0.19
-0.09
0.17
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.26

> <PUBCHEM_SHAPE_VOLUME>
115.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$