5737667
  -OEChem-04232409443D

 47 49  0     0  0  0  0  0  0999 V2000
   -1.0584    1.5876   -1.2876 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -2.6122   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.3482    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -0.6322    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -0.4556   -0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    1.5418   -0.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328   -0.6287    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    0.6266   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671    0.8757   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -1.7331    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -1.4442   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    0.8049    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -1.5390    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413   -0.2908    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -1.0201    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -1.4378   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840   -1.7298   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.1717    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.1046    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -2.4353   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.8893    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    3.0292   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -2.1592   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    3.8086   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.5735    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -0.1430   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    4.0214    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   -2.7100    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    1.7754    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6510   -2.3785    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014   -0.1662    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.1771    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -2.5882   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.6323    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -3.4299   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -2.9383   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    2.6887    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    3.6736   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    4.2487   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.9017    2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    1.4343    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    2.6058    2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -0.8755   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9925    0.0198   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    0.8089   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    4.6064   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    3.6166    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5737667

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
53
58
23
37
52
45
10
36
54
26
34
50
47
20
51
24
25
49
56
33
29
3
59
7
57
28
35
44
42
41
6
5
17
60
39
55
43
12
16
30
11
48
40
21
13
27
19
1
15
38
4
14
18
22
8
31
32
46
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.29
10 -0.15
11 0.56
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 0.03
17 -0.18
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 0.08
22 0.37
23 -0.15
24 -0.29
25 0.28
26 0.28
27 -0.3
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
39 0.15
4 -0.36
46 0.15
47 0.15
5 0.29
6 -0.57
7 -0.15
8 0.23
9 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
5 5 6 7 8 9 rings
6 16 18 19 20 21 23 rings
6 7 8 10 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
00578CC300000002

> <PUBCHEM_MMFF94_ENERGY>
95.9773

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408316714398939202
10006869 2 18120359966039074071
10290309 65 18189047599830116903
10670039 82 18191885444189437886
10675989 125 16530863995323318309
1100329 8 18336830904745648911
11595378 159 17532077337617379874
12166972 35 18272654579558312616
12516196 113 18409170991456527191
12596602 18 16950563268638212458
12925494 130 18196929977447025929
13402501 40 18411134727813617672
14933364 13 18412548699540441538
14955137 171 18410577314115466265
15081414 286 18412544318731802428
15927050 60 17763470912587404044
16760501 71 18339361988817796385
1813 80 17240481420544601549
18336668 15 17967538969105837213
18608769 82 18410292519397885686
18785283 64 18117842316129191765
19611394 137 18115323296050447762
1979834 28 18272934942270147524
20721686 56 18263083369466945041
21033648 29 17988628671974084819
21304253 13 18413393129092640409
22122407 14 16988572311911063619
221357 26 18200593593202920294
23559900 14 18409443701048422073
3004659 81 17822013129112838916
335352 9 18335421254130731437
3383291 50 17822584914690293043
350125 39 18412826863719384934
3545911 37 18342177765230162878
392239 28 18336552620692074265
4073 2 18187373150895255938
4093350 32 16415761947250059424
469060 322 18115037281272147208
5104073 3 18338230449413380763
59755656 215 18412830153707032198

> <PUBCHEM_SHAPE_MULTIPOLES>
531.93
15.88
3.74
1.03
0.23
3.84
-0.31
-5.33
-3.3
-1.22
0.45
-0.74
0.39
1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.878

> <PUBCHEM_SHAPE_VOLUME>
299.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$