189875
  -OEChem-05082402193D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.5700    4.1732    0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   -4.4120    0.0833 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0647   -4.0032    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    1.9416   -0.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    2.0943    1.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -3.6132    0.4005 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4512   -0.4835   -1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.3780   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.7114   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    0.4725    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    0.4168    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    0.8465    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    0.9448    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    0.0565    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.5434   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.3199    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    2.5486    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.9710    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -0.4021   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -2.2263    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.7686   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    2.3089   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -1.4023   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.0216   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.3000   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    0.4394   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -0.7881   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.6685   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.2897   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    0.0889    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    1.4743    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -1.6683    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    3.4231    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    1.8080    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -0.0946   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -2.4419   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    3.3566   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    2.1828   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    1.6929   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
189875

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.12
11 0.14
12 -0.29
13 0.35
14 0.09
15 0.12
16 -0.15
17 0.31
18 0.57
19 -0.15
2 -0.52
20 0.13
21 -0.15
22 0.3
3 -0.52
31 0.15
32 0.15
35 0.15
36 0.15
4 -0.48
5 -0.7
6 0.91
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 acceptor
6 14 15 16 19 20 21 rings
6 7 8 9 10 11 12 rings
7 4 5 13 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0002E5B300000002

> <PUBCHEM_MMFF94_ENERGY>
79.8965

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17986645200364309887
11582403 64 16620886784271041704
11640471 11 17603304830488808244
121448 382 18270112397153599800
12173636 292 18265616481075185084
12553582 1 18050022269942986242
12714826 92 18261966252741621594
12730499 353 17618800058886607281
12788726 201 18261958543586860602
13140716 1 18196937892485410466
133893 2 17250051320692054881
14181834 199 17323224923131801549
14251757 5 18337689597509561854
14790565 3 18411144610871729489
15415430 2 18413672413282140950
15463212 79 18187087217936773908
16752209 62 18334847312279962890
167882 2 17326898370053233764
16945 1 18334574676308809636
18785283 64 17111867967815415289
19591789 44 18196663886662575219
20510252 161 18412824676895424120
20600515 1 18269287922356944821
20645477 70 16752956066582567415
21330990 113 18192739802946577337
21452121 199 17830733523378211070
21665056 4 18266468607071147174
23419403 2 17487036006804487241
23557571 272 18342177821259806260
23558518 356 18130516223680499568
23559900 14 17474660032776663643
25147074 1 17193177982682840405
2748010 2 17912346929897373416
3084891 72 18411410705163818979
5282940 2 17618225000923616134
81228 2 18271541860958842256
8809292 202 18342740723762514548
9709674 26 18272936016539563886
9981440 41 18120363268309990088

> <PUBCHEM_SHAPE_MULTIPOLES>
420.2
5.87
4.88
1.26
7.57
3.6
0.27
-1.03
2.08
-5.15
-1.37
0.26
-0.41
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.451

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$