83652
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7256   -1.3557    0.2611 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -1.6800   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    1.4470   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -0.1746   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.5826   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    1.0900   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    0.3843    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    1.0893    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -0.1757    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -0.0419    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    1.9852   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128    1.9714    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -0.4635    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -0.2592    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.7682    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -0.9235    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83652

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
5
18
25
12
24
6
22
28
27
20
2
11
3
23
15
19
10
26
7
17
8
13
4
29
14
9
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.06
11 0.15
12 0.15
13 0.15
2 -0.57
3 -0.57
4 -0.05
5 0.65
6 -0.15
7 0.51
8 -0.15
9 -0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
000146C400000005

>  <PUBCHEM_MMFF94_ENERGY>
14.3339

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17603591845704084449
12932764 1 18411699906860262320
14325111 11 18410855443048681793
15775835 57 18342183309695033256
16945 1 18412821370044737244
17844478 74 18113347400714242417
19973954 147 18261958444480839621
20715346 28 18334296422547041005
21040471 1 18413103957354635126
23235685 24 17632302254536663673
23552423 10 18335134349534604054
2748010 2 17978786814259927900
29004967 10 17894349960533502880
3248919 1 17168141243385851150
369184 2 18411976983579393873
5084963 1 18271518801136829490

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.91
4.38
1.5
0.83
0.23
0.14
0.11
-0.51
1.03
-0.17
-0.22
0.39
0.07
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.525

>  <PUBCHEM_SHAPE_VOLUME>
117.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
