129677
  -OEChem-04252407573D

 28 28  0     1  0  0  0  0  0999 V2000
   -3.0290   -1.7534    0.8253 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -1.6078    0.9128 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    2.2338    0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    0.7285    1.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -1.9158   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.4902    0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611   -0.0052   -1.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -0.0798   -0.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8373    0.2453   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.3076   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -1.4925    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    0.9708    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.8436   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    1.5144   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -0.7861   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    1.5719    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    0.4217    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -0.4924   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    1.2054   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -2.2674   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    0.9341   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600   -0.1872   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.7823   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    2.4192   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    2.5162    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    2.8901    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.6533   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -0.3955    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129677

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
29
12
20
26
17
8
14
22
9
15
25
4
19
28
30
7
3
21
13
18
16
11
6
24
10
5
27
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.14
11 0.68
12 0.66
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.34
21 0.36
22 0.36
23 0.15
24 0.15
25 0.15
26 0.5
27 0.45
28 0.45
3 -0.65
4 -0.57
5 -0.53
6 -0.53
7 -0.99
8 0.33
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 3 4 12 anion
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0001FA8D00000001

> <PUBCHEM_MMFF94_ENERGY>
36.0634

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18341896337518691334
12251169 10 18410577296761302884
12382932 28 18411418389013026088
12491281 212 17489030349008935776
12696612 119 18341059604732847716
12932764 1 17346599707383656836
13024252 1 13334730224560431965
13296908 3 18333736801552191118
13764800 53 16558208033007743577
14144814 61 18413107251652599372
15775835 57 17385991867200515826
16945 1 18270121347712158732
18981168 100 15337743520284677329
200 152 18058717130596200791
20201158 50 18336256916457212638
20279233 1 18114173134136476486
20361792 2 16153430583620577783
20525323 117 17418099823298670501
21501502 16 18335993046567240092
23402539 116 18342443868803323069
23559900 14 18409721851298374342
2748010 2 18271529702106699124
74978 22 18334298651703717508
81228 2 16951678087234507228
8809292 202 18266181626067591534

> <PUBCHEM_SHAPE_MULTIPOLES>
306.85
5.9
1.91
1.21
2.75
0.04
-0.03
0.49
-1.07
-0.21
-0.31
-0.7
-0.04
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.166

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$