644160
 OpenBabel05082101313D

 20 19  0  0  1  0  0  0  0  0999 V2000
    0.1734    1.1314   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.2727   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.3891   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861   -0.0133    0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.1910   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.5815    0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3025   -0.1584    0.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2642   -0.2883    0.6390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4842    0.7467    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    0.4712    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    1.4337    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.5630    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -0.6753    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    1.1165   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    1.6004    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    0.3883   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    1.3178    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -1.7134   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -1.9914    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748   -0.3297    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
644160

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
3
19
11
7
15
17
22
21
16
4
8
18
14
2
5
6
13
9
10
12
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.45
16 0.4
17 0.06
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0009D44000000003

>  <PUBCHEM_MMFF94_ENERGY>
15.0534

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.724

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18259987071666264760
11062470 55 16153427246431020928
12897270 3 18343019991062718656
12932764 1 17131818842587285481
14325111 11 18342455898742974673
14390081 3 18202277004843485288
14993402 34 18408038524518159389
15310529 11 17458615679777995827
21040471 1 18343015584125683587
23235685 24 18412539916310761027
29004967 10 17603308132822617849
369184 2 16153419541407365592

>  <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.84
1.11
0.79
0.65
0.23
-0.02
-0.44
0.11
0.02
-0.18
-0.12
-0.08
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
332.644

>  <PUBCHEM_SHAPE_VOLUME>
108.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
