439575
  -OEChem-06042102413D

 19 18  0     1  0  0  0  0  0999 V2000
    1.3246    1.5677    0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.2345   -1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -1.9142   -0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -0.2259    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -0.6476    0.6601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6709    0.0645   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.5260   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.3950   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -1.0112    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    0.6704    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -0.7855    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    0.8424   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.8328   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -0.2391    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    0.7249   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    1.4461    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -2.1871   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -1.8080   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    2.2563    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
439575

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.99
5 0.33
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B51700000001

> <PUBCHEM_MMFF94_ENERGY>
1.6746

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412258458935912789
14390081 3 18408315597412127125
20096714 4 18334289907166036057
21040471 1 18187644768530657338
23235685 24 17749391476945853405
23552449 1 17185865641355850952
24536 1 17458339732571881565
29004967 10 18267576906096658867
5084963 1 17603856819305557059

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
3.3
1.34
0.94
2.67
0.32
-0.03
-1
-0.73
-0.63
0.11
-0.18
-0.06
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
270.112

> <PUBCHEM_SHAPE_VOLUME>
94.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
