5311110
 OpenBabel05082101313D

 20 19  0  0  1  0  0  0  0  0999 V2000
   -0.4792   -2.0762   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -0.9434    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    1.5070    0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.9853   -0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    0.7971   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.6940   -0.5040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3724   -0.5346   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0223    0.1313    0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8387    0.9103   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.0828    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -0.3932   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -1.2051   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -0.1352    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    1.5929    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    1.2841   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -2.2032   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -1.1015    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.8233    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    2.0071    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    0.4133   -0.7959 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  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  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>
5311110

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <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>
00510A860000000F

>  <PUBCHEM_MMFF94_ENERGY>
19.1806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.697

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18342464698962250037
12932764 1 17604154718527448855
14325111 11 18411703183783113725
14390081 3 18410578383414512949
15775835 57 18335986445118239932
21040471 1 18343581862662993382
21293036 1 18130507526128644629
23235685 24 18273496775337029524
23552423 10 18054234224210932719
29004967 10 16226047794791060582
5084963 1 17845376539821594182
528862 383 18114173112572073170

>  <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.1
1.51
0.77
0.45
0.37
0.09
-1.62
-0.07
-0.07
-0.1
-0.16
0.12
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
332.448

>  <PUBCHEM_SHAPE_VOLUME>
108.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
