36336
  -OEChem-05042412363D

 35 35  0     0  0  0  0  0  0999 V2000
    2.2047    0.9143   -0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    2.0823    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -1.6618    0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    0.5946   -0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -1.9178   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.0098    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    2.8861   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045    2.1619    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -1.3872   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -2.8933   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -0.5649   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.9076    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.6558    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -1.5679    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.5958    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.0557    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    0.2785   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    3.8689    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    3.0004   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    2.7437   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    1.9871    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.0134   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.2909    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -2.9525   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -3.7236    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -1.4210   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -2.1294   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -2.4643    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -1.1311    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -3.8841    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -2.6728    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010    2.0368    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    1.1528    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    2.9597   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    3.5278    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  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
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36336

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
2
10
14
12
16
15
5
6
4
8
11
9
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
2 -0.56
3 -0.56
4 -0.56
5 -0.56
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00008DF000000001

> <PUBCHEM_MMFF94_ENERGY>
35.282

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410576218539719844
1420 336 18410576171347905146
14251705 54 18192716863030246865
14251711 518 17039507990899414595
14251745 187 18342168934734717440
2748010 2 17618506922639975672
2897 32 18193558856982599940
44154327 71 17619072724673506961
59345606 82 17906733961581122850
66348 1 18410855434363645768
8199 65 18410290324200086084

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
4.96
4.47
0.7
0.04
0.02
0
0.03
-0.37
0.27
0.38
-0.1
-0.04
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.964

> <PUBCHEM_SHAPE_VOLUME>
172.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$