3057042
  -OEChem-04252404483D

 31 32  0     1  0  0  0  0  0999 V2000
    2.3482   -0.1847    0.0667 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    1.9457   -0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -1.1854   -0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -0.3333    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.1232   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.2689   -0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6563   -0.6535   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    0.4081    0.3954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3423   -0.3838    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959    0.0592    1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    1.7467   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    1.2436   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -0.9784   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.4305   -2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -2.1080   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    0.4337    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.3185    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -1.3987    1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7572    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.9110    2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    2.5003    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    2.1404   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.8610   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -2.0382   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    0.5243   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015   -1.2090   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -0.4725   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -2.4143    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -2.2522   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -2.8093   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.0882   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3057042

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
11 0.06
12 0.45
13 0.11
2 -0.57
3 -0.68
31 0.5
4 -0.65
5 -0.65
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 7 14 15 hydrophobe
4 1 3 4 5 anion
7 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002EA59200000001

> <PUBCHEM_MMFF94_ENERGY>
79.4079

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.755

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12605394406196590385
12524768 44 18334863796480365956
12932764 1 17458060460924118694
13024252 1 16950855725566619987
14817 1 7851874939766165703
15001771 113 18126569161277160951
15775835 57 18060425711573067376
16945 1 18337382764739947645
19868273 325 18409166597615312572
20525323 117 18271231777120401124
22344851 262 18271807869768739349
23419403 2 16548546718760647281
2748010 2 18263641925647483108
369184 2 17458062655446535785
5084963 1 18131070420184252366
528886 8 18411978057395090375

> <PUBCHEM_SHAPE_MULTIPOLES>
289.07
3.94
1.72
1.51
3.04
0.03
0.27
-0.86
-0.11
-0.49
-0.39
-0.51
-0.05
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.669

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$