2456172
  -OEChem-06181322223D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.5671    0.5922   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    1.0683    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    0.7335   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -1.5465    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -2.2896   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -0.1243    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -1.5332   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    0.5826   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.0642   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -2.1040    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    0.5294    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    1.9165   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -1.4080   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331    1.8573    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    2.5484   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822   -1.3107   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -0.8610    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.6508   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -0.2009    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -0.0959   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    0.5922   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    1.7686    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -1.5380    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -2.0762    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.4102   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -3.2972    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -3.1732    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0121    0.0068    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    2.4793   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    2.3535    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    3.5830   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -1.7391   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.9364    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -0.5801   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.2156    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    2.6570    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.1082    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208    2.0830    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2456172

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.18
11 -0.15
12 -0.15
13 0.03
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.09
21 0.63
22 0.28
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.14
5 0.14
6 -0.14
7 -0.12
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00257A6C00000001

> <PUBCHEM_MMFF94_ENERGY>
69.5575

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260832621878068992
10319926 262 18408035209215273074
10411042 1 17760933244204440499
10498660 4 18341334392292471601
11595378 159 17603858975279315585
12107183 9 18117544147062852162
12236239 1 17458347450475411038
12390115 104 18341344313951541185
12403259 118 17458067036761902405
12403259 415 18272940444566547374
12403814 3 17167863037491176439
12596602 18 16660367021108839896
12730499 353 17989213633134198942
12788726 201 16810704470278319482
12969540 114 17275099531075402391
13402501 40 18343298176047664088
13965767 371 17533493439415530069
14251764 30 11886801018854030589
14341114 328 17385447630678117812
14739800 52 18337657655811492552
15183329 4 13110967517722129936
15209294 21 18259984868327066318
17980427 23 18114183089612238894
19377110 9 17458344160540778515
193927 3 9799401248129720141
19784866 240 8934997096694305623
19862831 5 13542456558001643223
20645477 56 18342182171666005655
21033648 29 17988069115292812000
21065198 48 17967247589760565642
21452121 103 18337670815607214902
21756936 100 18339913913885684758
23227448 37 18412825819715356189
23557571 272 18341344373807134102
23559900 14 18127129663115697606
2838139 119 18272359872225283940
2916195 48 18343016735635802992
3472631 163 18408886230661062877
3633792 109 17096343117472222875
3680242 22 18260267413257263560
392239 28 17387150838925276595
465052 167 12396298145718183472
5104073 3 18261112928686992059
5718773 13 10809638034016685737
59682541 35 18336275613351673059
5969126 39 18056468685511313055
633830 44 17913205365564342861
7064713 232 18260552212084909396
7808743 9 18410007749558695537
960060 61 14692571009755054892
9981440 41 18260269646503367731

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
13.37
2.42
1.12
9.74
0.2
-0.01
9.79
2.24
-2.08
0
1.11
0
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.77

> <PUBCHEM_SHAPE_VOLUME>
234.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$