6251
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -0.0959   -1.1224   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -1.1463    1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -1.1549    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -1.1580   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    1.0753    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    1.0869   -0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    0.0083   -0.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3487   -0.0052    0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8880    0.0006   -0.5951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8880   -0.0150    0.5984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4815    1.2174    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    1.2133   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    0.8986   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.8765    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -0.1087   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.1412    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.3032    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    2.1417   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    1.3041   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.1336    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.9294   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -1.9468    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.9379   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -1.9501    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    0.2457    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    1.0210    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6251

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
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
1 5 donor
1 6 acceptor
1 6 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
0000186B00000009

>  <PUBCHEM_MMFF94_ENERGY>
31.5878

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.003

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17703798011023143505
12932764 1 18338815458276421190
13571099 52 18260268546637681112
14325111 11 18410576188469758441
14390081 3 18335423447994024889
15310529 11 18343020025137769715
15775835 57 18410576184180293249
16945 1 18410865360027798560
20653085 51 18342469178571000156
20671657 53 17198279767473235278
21293036 1 16200430286239518261
23402539 116 18263075682039961607
305870 269 17967526844275724274
369184 2 18409173224586170563
4047638 21 18341057319968482145
5084963 1 18336557078588649760

>  <PUBCHEM_SHAPE_MULTIPOLES>
211.74
5.32
1.37
1.02
0
0.02
0
2.6
0
0.01
0
0
-0.32
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.45

>  <PUBCHEM_SHAPE_VOLUME>
129.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
