33607
  -OEChem-04232419013D

 28 28  0     1  0  0  0  0  0999 V2000
   -3.4627   -0.2029    0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -1.5866   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.0201    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -0.2989   -0.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1119   -0.2462    0.5922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2592    1.9014    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.7720   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.6952    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -0.7563    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.4100   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -0.8928    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.3954   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.6619   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.4362    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.3776    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    2.3743    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876    2.7027    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    2.5093   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    1.1253   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    2.3096   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.2999    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -0.5464    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -1.5322    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.0423    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550   -1.4728    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    1.2885   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -0.1998   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.7280   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33607

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.28
11 0.14
12 0.14
13 0.1
14 0.1
2 -0.57
21 0.15
22 0.5
3 -0.19
4 -0.06
5 -0.1
6 0.09
7 0.09
8 -0.19
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
3 10 11 12 hydrophobe
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0000834700000001

> <PUBCHEM_MMFF94_ENERGY>
23.0076

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17989201555796497050
11132069 177 18273214200954309538
12138202 97 18120076300249176245
12932764 1 18411699876790203546
13024252 1 16950853500747225953
13214271 11 16558740230968873618
14128692 85 18199191861268044965
15375462 189 18408887347357996947
161256 15 18267013028393527537
16945 1 18202287991633383881
18186145 218 14996279227769626782
19837323 101 17485929636034993288
20653085 51 14490192695748379359
21061003 4 17846210055756223840
228727 97 18262540159594510380
23552423 10 18050288368888875789
23557571 272 18202568346035184304
25610 137 17749967650924061828
2748010 2 17904481053681874979
369184 2 17022913315278016560
5084963 1 18187086109787530952
59915604 170 16805892912762822964
8030462 33 17531544108980045846
81228 2 18199765647324065472

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.29
1.64
1.08
2.29
0.65
-0.11
-2.11
-0.02
-0.65
-0.04
0.23
0.24
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.823

> <PUBCHEM_SHAPE_VOLUME>
142.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$