66789
  -OEChem-06042102363D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.9048   -2.0313   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -1.4365    0.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -0.2943    1.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.0526   -0.4304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    1.3760    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.0145    0.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7633    1.5190   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    2.5714    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -1.1964    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -0.2018    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -0.2680   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    1.4132    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.0683    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    2.4663   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    0.7159   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5090   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    2.6604   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    3.5052    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    2.4779    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -0.0452   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -0.1556   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -1.2345   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    0.5358   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -2.8066   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66789

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.57
11 0.06
2 -0.57
20 0.37
24 0.5
3 -0.57
4 -0.73
6 0.36
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000104E500000002

> <PUBCHEM_MMFF94_ENERGY>
16.0368

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18121504819130191709
12423570 1 13125647359277925321
12716758 59 18269554927746895970
15490181 8 17834115242919115481
161256 15 18048879885851200925
16945 1 18041275478776139277
20871998 184 18342468023034848118
21040471 1 18050284773922147232
22802520 49 17986971647726466852
228727 97 17896340158289605660
23235685 24 18122632656030627964
23552449 1 18412258445755839056
25610 171 18270665507336770984
2748010 2 18341322396454205448
5084963 1 17756698637881887356

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
3.5
2.26
1.1
2.92
0.37
-0.08
-0.33
-0.43
-1.74
0.08
0.14
0.07
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.3

> <PUBCHEM_SHAPE_VOLUME>
126.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
