5320249
  -OEChem-04162418293D

 26 25  0     0  0  0  0  0  0999 V2000
   -1.4665    0.3457   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    0.5363    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.0437   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    0.8633    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.0091    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -1.5110   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.4834    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    0.8791   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    0.5488   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -0.1442   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    1.2754   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.4163   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.3491    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656    1.3600    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    1.9274    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.9583    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -2.0220   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -1.7021    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -2.0000   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.8292    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -1.8142    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    1.9378   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    0.5984    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.6287   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288    0.3756   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681   -1.2217   -0.2891 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320249

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
10
13
12
30
23
31
7
22
20
3
29
24
14
8
18
11
5
16
17
9
6
15
19
2
26
28
21
27
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.3
15 0.15
2 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.28
4 -0.29
5 -0.14
6 0.14
7 0.14
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 7 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00512E3900000001

> <PUBCHEM_MMFF94_ENERGY>
11.3842

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17821449049487800076
124424 183 17489585654252976945
12500047 106 18410848846390274469
12932764 1 17749657545969857521
13922767 16 8358258129331486862
14325111 11 18409728482210953617
14577589 140 17775282777073051949
15242433 33 18410013204362353111
15775835 57 18334013873997551695
17802600 8 8934997053802953715
18186145 218 18261386767264564644
190213 19 17775287170529254712
20201158 50 18409166610352599347
20281407 28 18272649047603336337
20645477 70 18263919939144758463
20871999 31 17895463813505629303
21119208 17 18409167697010824388
21293036 1 18408044030914184980
22485316 2 18272367572779586862
23402539 116 16949993738515240852
23402655 69 18187081715598468756
3312278 4 18342459235832246003
528716 315 18334297591099996263

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
7.78
1.29
0.74
0.89
0.5
-0.01
0.27
1.13
-0.51
-0.08
0.02
-0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.441

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$