57515248
  -OEChem-04192422093D

 40 43  0     0  0  0  0  0  0999 V2000
    4.8438   -0.2551   -1.3319 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388    1.5870    0.1720 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -4.0183    1.5871 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -2.5121    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -0.0089   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.0815    1.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -0.3020   -0.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    0.8527    0.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -1.1208   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.9472   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.2060    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -0.6808   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -0.8555   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -2.0871    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    2.0970   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6586   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -2.9973    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -2.7271    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -1.3733   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    2.8573   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.4047   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -0.5808   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    3.9257    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    3.4729    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    4.2334    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    0.1335    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    0.7908    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    1.1657   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    0.8614   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -0.0567   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572   -2.7851   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741   -2.1475    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -3.3548    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -1.8658   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    2.6353   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    1.8539   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    4.5188    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    3.7164    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    5.0661    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    1.4126    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 27  2  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57515248

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
8
14
6
10
2
12
9
4
1
13
5
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.24
10 0.44
11 0.08
12 0.57
13 -0.15
14 0.34
15 -0.14
16 0.03
17 0.19
18 -0.15
19 -0.18
2 -0.38
20 -0.15
21 -0.15
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 0.62
27 0.58
3 -0.19
30 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.37
5 -0.57
6 -0.57
7 -0.48
8 -0.49
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
5 1 8 22 26 27 rings
6 15 20 21 23 24 25 rings
6 4 7 9 11 12 14 rings
6 9 11 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
6

> <PUBCHEM_CONFORMER_ID>
036D9CF000000003

> <PUBCHEM_MMFF94_ENERGY>
74.7553

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18195524784585323203
10498660 4 18339638923935298348
10670039 82 18410868650949161964
1100329 8 18337393863473426205
11578080 2 15050354232680746945
11646440 116 18337403737645847299
12293681 4 18264211481772445306
12596602 18 17458619077751300224
12788726 201 18410568505047663888
13140716 1 18119815969359721999
13402501 40 18270677692322565128
13726171 33 18413109459620231600
13965767 371 17462282431093255924
14363568 33 17546177753641596840
14725015 67 18339343249775510801
14787075 74 18337381734201037295
14790565 3 17622734115748833737
20510252 161 18334575745824647559
20600515 1 18117008864571196959
22956985 138 16602384546328391082
23536364 44 17701562618828386062
23557571 272 18338801216908614380
23558518 356 18267029357742804900
23559900 14 18334306348913613510
23845131 108 17902523588641675097
283562 15 18408882932442664231
392239 28 18410579508621974673
397830 11 10954029239067366772
469060 322 18261691310795569649
5048184 11 18052540963251061288
5252454 2 17831314804104787836
57527585 21 18058712633512754333
6004065 56 18126275592115981703
7288768 16 18188780422303266384
9981440 41 18261672588721981042

> <PUBCHEM_SHAPE_MULTIPOLES>
528.5
10
5.15
1.25
15.81
2.75
-0.03
4.14
-0.67
-5.13
2.37
0.17
-0.25
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1143.648

> <PUBCHEM_SHAPE_VOLUME>
293.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$