440641
  -OEChem-06042102413D

 29 29  0     1  0  0  0  0  0999 V2000
    3.5693   -0.3068    0.0180 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -0.6649   -0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    1.2184    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    2.8607   -0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -0.8646    1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -0.1691   -0.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -2.9363   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -0.6465    1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    1.2245    0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -1.2648   -0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901    0.8218   -0.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2118    1.5906    0.0779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0294   -0.6126    0.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1792    0.6756   -0.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1697    0.7170    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -1.6430   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    0.9664   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    1.7462    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.9081   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.3902    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    1.7324    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -1.5118   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -1.6018   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    2.1702    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    2.7360   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -0.0234    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -2.9695   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -0.8437    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    1.4049    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440641

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
23
21
31
12
4
24
17
7
10
29
30
26
14
9
20
5
15
25
6
27
8
22
18
19
28
2
16
3
11
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.56
14 0.28
15 0.28
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.55
7 -0.68
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
5 2 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0006B94100000001

> <PUBCHEM_MMFF94_ENERGY>
6.9316

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.152

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411702080225114238
11132069 177 18341609304648668808
12500047 106 18193553359804314852
12932764 1 17821724992968652756
13024252 1 17095245800434915957
13296908 3 18342457041373008934
14965852 173 18411700984881209996
15669948 3 18334293141381891908
16945 1 18338510838074516813
17804303 29 18342462517044991140
18186145 218 16660369211953279564
19050596 39 18260265257310118880
20281407 28 18342178890489962742
20281475 54 18413109489393870702
20442098 301 18336261267507100762
20524608 308 18339640023420155925
20871998 184 18202284735984993903
21296965 67 18267018552016732951
21452121 199 17622146289312574563
21650355 55 18411692210115506521
23402539 116 18272926112466376709
23419403 2 17342907607905197977
23557571 272 18202013152376040028
23559900 14 18343300341195899700
559249 180 17827354376670884018
9709674 26 18271528602669333606

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
7.28
2.31
0.97
8.13
0.12
-0.32
1.85
-0.36
-2.07
0.4
0.18
0.19
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.198

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
