25271773
  -OEChem-05062420333D

 22 23  0     1  0  0  0  0  0999 V2000
    0.6513    1.6034   -0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -0.1549    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -1.6145    1.1831 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.8871   -0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    0.0621    1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    0.4278   -0.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    1.7567   -0.6358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7314    2.0702    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.5713   -0.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1668    0.6018    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    0.2283   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -1.8095   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -0.2679   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.5548   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    2.3482   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191    2.7903    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674    2.3120    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -0.8023   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -1.3295   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.6160    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    0.4609   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.5918    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25271773

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.58
11 -0.06
12 0.91
13 -0.29
14 0.42
19 0.15
2 -0.57
22 0.4
3 -0.9
4 -0.9
5 -0.68
6 -0.59
7 0.48
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
01819DDD00000001

> <PUBCHEM_MMFF94_ENERGY>
35.9804

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410582768681363913
12251169 10 18410288147142400904
12423570 1 17632589231635694613
13024252 1 14707202201873761148
13380535 76 18045216051341410141
15076042 46 18335997435823466820
16945 1 18341620338240356341
193761 8 17763469817212266765
20645464 45 18130786733504995868
20653085 51 15123517990580658560
20871998 184 18339933717536794646
21501502 16 18123470750490046052
23402539 116 18129647720815351911
23419403 2 16912249858165750787
257057 1 17692235761536234942
27216 239 17415532545542570544
2748010 2 18193286186620183717
305870 269 18124874560487128306
369184 2 17275100613618254948
4072396 5 18187640259384845329
53812654 25 18195536010933639263
5706482 22 18266162968402603544
7364860 26 17621881980929288415
81228 2 18267580385099387270

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.1
2.32
1.03
3.9
1.13
-0.15
-1.31
-1.66
-1.02
0.2
0.03
0.12
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.72

> <PUBCHEM_SHAPE_VOLUME>
140.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$