22947
  -OEChem-05102415073D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.3536    2.1397    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -2.3017   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -1.4124    0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -0.7730    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.4007   -0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -0.1614   -0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.0322   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    1.1054   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    1.8706   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    1.4957    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -1.0971   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -1.0230   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -0.4743   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999    1.5275   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    2.9243   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    1.8217   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    2.5459    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    0.9068    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.3956    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -0.3329   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -1.9210   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.3465   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.3880   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -1.8311    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -0.9781    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22947

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.69
12 0.58
13 0.58
2 -0.57
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.66
6 -0.42
7 0.36
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000059A300000001

> <PUBCHEM_MMFF94_ENERGY>
20.6951

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14372868925381019908
14128692 85 18338809930959460140
161256 15 18342177803610308628
16945 1 18272357681517448414
20511035 2 18411974754623457133
20653091 64 18260835894838086736
21040471 1 18125442166111369013
23552423 10 18118400876419788646
241688 4 18262513672151589080
2748010 2 18339633447820191452
5084963 1 18186518791435748677
528862 383 18262241143570351670

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
3.44
2.28
1.03
1.57
0.08
-0.14
-1.03
-0.73
-0.65
0.13
-0.35
0.23
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.656

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$