54702675
  -OEChem-04232408213D

 44 45  0     1  0  0  0  0  0999 V2000
    3.1466    2.1853    1.4257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617    2.5024   -0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -1.7238    2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -3.2903    1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    0.2367   -1.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    2.5158   -1.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -1.1238    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -0.1191   -0.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -1.6541   -1.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.1063    0.8396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5650    0.5746    0.6879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6071    2.1018    0.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9938   -1.4164    1.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7344    0.5910   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -1.8764    1.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0794   -1.5329   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.1710   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    2.5921    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    2.8685    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.9374   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -0.9182   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.5142   -1.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1897   -2.8717   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    0.5908    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.3197    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.9892    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.4236    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -1.6134   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -2.2838   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -0.0065   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    3.6787   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    2.1591   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    3.9441    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    2.5248    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    2.7788    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -1.2538    3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -3.5620    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    1.0716   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -0.8407   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -2.7736   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -3.3189   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -3.5706   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174   -0.7322   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -2.0621   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54702675

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
8
11
6
12
5
9
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 0.14
11 0.3
12 0.28
13 0.28
14 -0.12
15 0.28
16 0.14
17 -0.06
18 0.29
2 -0.43
20 0.71
21 0.57
22 0.33
3 -0.68
30 0.37
36 0.4
37 0.4
38 0.45
4 -0.68
43 0.36
44 0.36
5 -0.53
6 -0.57
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
6 10 13 14 15 16 17 rings
6 2 10 11 12 14 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0342B25300000001

> <PUBCHEM_MMFF94_ENERGY>
54.5194

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18341046337726745368
11582403 64 16609618022821364821
11640471 11 14996556343370278492
12035759 4 16466700864048069765
12553582 1 18198071291584876330
12788726 201 17911242711100972330
13149001 5 18338230445239881628
16945 1 18187920630185533241
18915476 22 18129099090219266652
18981168 100 11386372573072666500
20600515 1 18044073697699550400
20905425 154 18190161563763751400
21285901 2 18262226841803925733
22182313 1 18189893291764492979
22802520 49 18408603699296301317
23419403 2 18338813315377923423
23526113 38 18341320128763863608
23557571 272 18115589386390298252
23558518 356 18336531760237072725
23559900 14 18261096479684583736
238 59 17982424273344061789
2748010 2 18189330350321807123
3060560 45 16893445039428561311
484985 159 14042925479158705084
568465 68 17839179958575824312
5845 1 12363802186179338199
81228 2 17983297028094866256
84936 31 17841734085511355203
9709674 26 18337942484730347380

> <PUBCHEM_SHAPE_MULTIPOLES>
430.02
5.46
3.95
1.92
0.99
0.17
0.14
-2.78
-1.33
1.74
-0.2
-0.47
-0.39
2.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.656

> <PUBCHEM_SHAPE_VOLUME>
245.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$