4615423
  -OEChem-06042102433D

 20 20  0     0  0  0  0  0  0999 V2000
    2.4435   -0.0019    0.2618 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.0119   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.1328   -0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.1944    1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -1.3080    0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    0.0029    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.0075   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.2083   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -1.2077   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    1.2030   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -1.2129   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    0.0085    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    2.1579    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -2.1533    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    2.1457   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -2.1596   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -0.8661    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    0.8946    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762    0.0015   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -0.4706   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4615423

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.67
10 -0.15
11 -0.15
12 0.14
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.27
20 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.14
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00466CFF00000001

> <PUBCHEM_MMFF94_ENERGY>
25.295

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410012156559131421
11031198 65 15482677887377784836
11062470 55 15502094159054831477
12251169 10 18413103974318330456
12932764 1 18411972568353000678
13581323 91 18408884027316270851
14325111 11 18336264544144985533
15775835 57 18411140229413490426
16945 1 18260541260118445973
18175812 5 17917996117529535781
20528008 55 18342733040050223749
20645464 45 17917717902601794799
20653085 51 13973676260924235427
20871998 184 18200598119687468127
22445834 79 18114456769228717882
22485316 2 14056998347483528891
23402539 116 18060413613035258229
23552423 10 17971759019308144725
2748010 2 18049173172457110655
369184 2 18412254043472136055

> <PUBCHEM_SHAPE_MULTIPOLES>
227.33
6.03
1.33
0.89
0.54
0.04
-0.06
-0.04
-1.13
-0.14
-0.09
0.34
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.333

> <PUBCHEM_SHAPE_VOLUME>
133.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
