200164
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.4079    1.7424   -0.1384 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2263    1.0274   -0.6452 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.1008    1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -0.1261    1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -1.5740   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -1.1324    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -0.3887   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.2332   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.5131    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.2722    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -2.2435    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -2.1560   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -2.0281    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.6208    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.7838   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.2190   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -0.7622   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.6705   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
200164

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
10 0.91
2 -0.9
3 -0.9
4 -0.9
7 -0.11
8 -0.11
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 9 anion
3 2 4 10 anion
4 5 6 7 8 hydrophobe

>  <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>
00030DE400000007

>  <PUBCHEM_MMFF94_ENERGY>
9.6681

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.632

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18202008771398686544
10149128 76 18341329006498466884
10857977 72 17603884311765882063
12897270 3 15482671303250903302
12932764 1 18336559230736809647
13618510 140 18413110575704624596
14390081 3 18412263896290656477
15775835 57 18335418014760129636
21028194 46 18343018929931606834
230 275 18273215274785609394
23552423 10 15625392186382297943
3248919 1 17203326663642239711

>  <PUBCHEM_SHAPE_MULTIPOLES>
182.32
4.99
1.39
1.04
2.08
0
0.16
-2.06
0.45
-0.66
-0.19
0.03
0.03
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
343.742

>  <PUBCHEM_SHAPE_VOLUME>
111.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
