5362782
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.5866   -0.7049   -0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    1.3755    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    0.3096   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -0.6594    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.4195   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    0.0649    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.0332    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    0.1539    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -0.0870   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    1.3930   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    0.0486   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.8266    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.6351    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.3963   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.0344    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -1.1075    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    0.2583    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1286    0.4948    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    0.5151    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.5280   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -0.8774   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362782

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
3
15
16
19
11
8
6
12
17
20
7
9
13
4
14
18
10
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
14 0.15
15 0.15
2 -0.57
3 0.14
4 0.2
5 -0.29
6 -0.29
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0051D45E00000003

>  <PUBCHEM_MMFF94_ENERGY>
4.5911

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 10735872880981833010
10857977 72 16153704336915970429
11062470 55 12967127211774130771
12932764 1 18041544906517225691
14325111 11 18335135414755000155
14390081 3 17967802852128370893
170605 34 13695871415546326856
190213 19 18060697299703763819
20201158 50 11959732681026483629
20211469 26 11095888154844105975
21119208 17 17917712392021597405
21293036 1 18114185237206512908
22485316 2 14476956779046917630
23235685 24 16732980929269942127
29004967 10 11240002277884175426
581208 293 9439404631325948920

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.14
0.89
0.81
1.68
0.12
0.03
0.29
1.24
-0.27
-0.08
0.05
0
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.646

>  <PUBCHEM_SHAPE_VOLUME>
110.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
