23419734
  -OEChem-05251316243D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.5926   -0.3419   -0.0953 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -0.7593   -0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    0.5467   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    2.1946   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -2.0157   -0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    0.4774   -0.9989 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.4116    1.3572 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1769   -1.6850   -0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.4082    0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9381   -0.0183   -0.4278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7304    1.2392    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    0.0632    0.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1214   -0.6974    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    1.9102    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -0.0784   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    0.9606    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    2.1355    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -0.5209    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.7689    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -0.1591    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    2.2412   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -2.4267    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23419734

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.37
10 0.28
12 0.56
13 0.28
2 -0.56
21 0.4
22 0.4
3 -0.55
4 -0.68
5 -0.68
6 -1.03
7 -1.03
8 -1.03
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
01655B5600000001

> <PUBCHEM_MMFF94_ENERGY>
31.577

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18060704978709728307
10219947 1 18060134315195587646
11769659 78 18272364257059721922
12932764 1 18199194056128318833
13571099 22 18341607105419639478
14128692 85 18343304777453881234
16945 1 18272654541030083584
18619055 16 18271522087055816829
20201158 50 18343299240967152463
20339313 130 18334020492510441408
20645477 70 18411694383305778455
20711985 327 16630524033557869424
20711985 344 17973718074161724408
21524375 3 17032192373073138996
22802520 49 18113621187805007693
232386 152 17561091301621449336
23532345 88 18336545039816385934
23552423 10 18267020733485488439
3248919 1 18116986878918145953
8030462 33 17703512219931302577
81228 2 17974571295427549624
9939556 21 18412826923411038343

> <PUBCHEM_SHAPE_MULTIPOLES>
230.3
5.36
1.77
1.04
2.25
0.01
-0.15
-2.06
0.44
-1.22
0.34
0.44
0.25
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.949

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$