33800
  -OEChem-12282222293D

 27 28  0     0  0  0  0  0  0999 V2000
    0.8591   -0.5521   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    0.1239   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    0.1691   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.5092    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -0.5289    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -1.9417   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    1.5680   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.9278    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -2.6281    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    0.1924    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    1.1653    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    2.2686   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    1.5821    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -0.5617   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.9860   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    1.1976    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.3804    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -2.5042   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183    2.1600   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -2.4852    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -3.7099    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -0.3235    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.4890   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    2.0804   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    1.4299    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    3.3508   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    2.1282    0.2772 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  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33800

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 -0.15
12 -0.15
13 -0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
6 1 3 5 6 8 9 rings
6 3 5 7 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000840800000002

> <PUBCHEM_MMFF94_ENERGY>
33.9907

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338238163237713349
11132069 177 18411420635022608336
12382932 28 18409733971158033152
12423570 1 8428019878528705887
13024252 1 14418117535283531055
13140716 1 18049733111380066027
13380535 76 18411133602242087726
14420673 8 18192419785493190882
14614273 12 18261385616271274061
14648413 74 17688873029797644201
15490181 7 18266461992721453583
15669948 3 18337106899380824726
15775835 57 18409448081371797144
16945 1 18336839661888404023
17846911 113 18411695491354515160
193761 8 18265617572165643895
20510252 161 18342461486268606152
20871998 184 18270405030270677278
21501502 16 18268702827351704739
21524375 3 18270954661720222686
21650355 55 17905314475359449458
220403 375 18117547436295195493
2334 1 17761782066836990373
23388829 49 16615317001729632668
23402539 116 18198894997561163287
23552423 10 17830463778157678255
23559900 14 18270696286005993590
23598294 1 18263635320425586706
257057 1 17404293491727519766
2748010 2 18191883227300692087
305870 269 18263640663138101114
3071541 12 17908708332403949286
3071541 236 18260261992549469939
43471831 8 18334293145624709570
5255222 1 17469331331150204621
53812653 166 18343021073215324233
5706482 22 18339066138538073322
6333449 129 18412260670385238108
7097593 13 18116128053490120298
7364860 26 17909266879926357934
81228 2 18266466596778747218
90316 7 18041260146001894588

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
4.86
2.68
0.72
4.74
0.9
0
-2.88
-0.87
-1.07
0
0.17
-0.03
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.68

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$