104421
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.6273   -0.8811    0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -1.0240    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    1.7769    0.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179   -0.2067    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -0.2532    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.3696   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.0187   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.1225    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    1.0061   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -1.1895   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -0.8819    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.7066    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    0.3238   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    0.7995   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.8985   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    1.7822    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    1.5396   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.9847   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781   -0.9657    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -2.2590   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104421

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
3
7
2
6
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.14
16 0.15
17 0.15
2 -0.62
3 -0.62
4 0.28
5 0.39
6 0.17
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 2 3 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000197E500000009

>  <PUBCHEM_MMFF94_ENERGY>
32.418

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18263087608741941796
12897270 3 18261109660269327799
12932764 1 17530962501419782315
14128692 85 17988639705159492143
16945 1 18335139773793338848
17844478 74 17749402485405851889
20201158 50 18408321060061920982
20653085 51 15575011519598717110
21040471 1 17906176505059782248
23402655 69 18411688890744051669
23552423 10 18260839210536962954
2748010 2 18193565686107318050
29004967 10 18411423942073339608
5084963 1 17676215701094080819

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.31
1.42
0.85
0.89
0.43
0.17
-1.3
1.01
-0.72
-0.05
0.49
-0.05
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
384.123

>  <PUBCHEM_SHAPE_VOLUME>
112.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
