8116
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.1076    0.5453   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -1.0618   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    1.0718   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.0369    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.0339    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -0.5007   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -0.0516    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    1.9070    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    1.4548   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    0.3571    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.4770    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.8194    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -0.8199    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -1.3060   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -0.6612   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -0.4838   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.7483    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8116

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
8
17
14
20
9
11
1
16
18
6
3
10
7
12
4
5
19
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
14 0.15
15 0.4
16 0.15
17 0.15
2 -0.68
3 0.28
4 0.28
5 0.42
6 -0.29
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001FB400000008

>  <PUBCHEM_MMFF94_ENERGY>
11.9181

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271796943419398256
11062470 55 17675922097076933333
12932741 1 18059560378457457864
12932764 1 18261958449144701824
16714656 1 18335141981406645803
29004967 10 17561083579523413330
3248919 1 17703224018935449584
5460574 1 9583514313511986232

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.44
0.96
0.74
1.99
0.01
0.04
-0.75
0.2
-0.51
-0.09
-0.09
0
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
234

>  <PUBCHEM_SHAPE_VOLUME>
86.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
