55289370
  -OEChem-05112407373D

 20 19  0     1  0  0  0  0  0999 V2000
    2.0410   -1.6814   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0533    0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.4360   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.6959    0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    0.3599   -0.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.4185   -0.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0642    0.3482    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    1.8605   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -0.3892   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -0.2298    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.0229   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.6630    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    1.0288    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    2.3693    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.8853   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    2.4350   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    1.6716    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -2.1974   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    1.3573   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468   -0.1905   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55289370

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
23
9
24
12
17
21
11
3
7
6
16
15
18
19
20
2
13
4
10
14
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.69
17 0.37
18 0.5
19 0.37
2 -0.57
20 0.37
3 -0.57
4 -0.73
5 -0.8
6 0.06
7 0.3
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_CONFORMER_ID>
034BA61A00000001

> <PUBCHEM_MMFF94_ENERGY>
9.8292

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14045736024036588377
11062470 55 17632855317686431145
12897270 3 18266186204276155037
14128692 85 18341619251761225796
20201158 50 18411980260623908747
23235687 12 18187642552480481061
23552423 10 18336266837873877307
29004967 10 18408325467041011224
3248919 1 18412830204803060169
9939556 21 18335421309232037429

> <PUBCHEM_SHAPE_MULTIPOLES>
178.23
4.85
1.48
0.78
2.24
0.05
-0.06
-0.73
0.18
-0.58
0.36
-0.12
0.09
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.496

> <PUBCHEM_SHAPE_VOLUME>
109.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$