450416
  -OEChem-10101914563D

 19 18  0     1  0  0  0  0  0999 V2000
    2.1719    0.1712    0.1055 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    0.0255    0.0225 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.6346   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -0.6632   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    1.6965   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    0.5057   -1.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.0922    0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -0.0559    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -1.4099    0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.2442   -0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5829    0.5167    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.1078   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    1.5919    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    0.3463    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.9405   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -0.6206   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    2.1659   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231    0.3313   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    1.0305    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
450416

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.24
10 0.28
15 0.4
16 0.5
17 0.5
18 0.5
19 0.5
2 1.24
3 -0.68
4 -0.77
5 -0.77
6 -0.77
7 -0.77
8 -0.7
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006DF7000000001

> <PUBCHEM_MMFF94_ENERGY>
-51.6495

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.825

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271522099877486859
12897270 3 18408885122522382021
12932764 1 17675925399774960529
14325111 11 18341056297407348624
14390081 3 17703785903694848753
15775835 57 17894916238833435844
21524375 3 17610629996128668796
23235685 24 18410580552230338801
23235687 12 18187083953413371857
23552423 10 18413112744641724182
3248919 1 18343013406629953437
369184 2 17385719205860699833
5084963 1 18130795538024383240

> <PUBCHEM_SHAPE_MULTIPOLES>
192.99
5.2
1.33
1.1
0.43
0.1
-0.03
-0.59
0.05
0.04
-0.02
-0.11
-0.11
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.063

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$