70592375
  -OEChem-04252400493D

 46 47  0     1  0  0  0  0  0999 V2000
    6.6627   -0.7675   -0.8006 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.1167    0.9934 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -1.8411   -0.1223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    1.3812    2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154   -1.9485    0.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.4015    0.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -0.6595   -0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2071    0.4950    0.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1398   -0.5620   -1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    1.8459    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    0.7924   -1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    1.9547   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -2.0055    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -3.0142   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.8605    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.7172    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.5926    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -0.2929   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    0.4482   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.4582    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -0.4273   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    0.3048   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -0.6173   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -0.5440    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.5040    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.7273   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -1.3129   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    2.6689    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    1.9813    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428    0.8741   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.8602   -3.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    1.9780   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    2.9015   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    0.0843   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -3.0292    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -1.7034    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -1.4137    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -3.9785    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -3.1596   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459   -2.8526    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    2.3885    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -1.0145   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    2.1461    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -1.2236   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    1.2895   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -0.0766   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70592375

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
62
59
17
42
32
8
67
34
51
53
60
47
46
63
3
37
55
28
64
14
52
61
18
7
48
22
38
26
57
65
23
66
44
54
31
41
45
68
49
29
27
33
69
36
39
56
5
1
58
21
12
40
15
50
13
43
10
20
24
35
19
11
25
4
16
30
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
13 0.27
14 0.27
15 0.54
16 0.09
17 -0.15
18 -0.15
19 -0.14
2 -0.34
20 -0.15
21 -0.15
22 0.14
23 1.02
3 -0.34
34 0.37
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.81
6 -0.73
7 0.27
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 cation
1 6 donor
6 16 17 18 19 20 21 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0435277700000002

> <PUBCHEM_MMFF94_ENERGY>
50.1744

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 18261107452835576695
11089746 13 15864349194813529348
11315181 36 17632293466981146857
11405975 8 18342182171692503289
11545043 162 18335138725842424130
11796584 16 18334293137409067914
11809386 21 18114176467126563755
12788726 201 17487057756809336609
14251740 79 18333452062548171867
14251751 18 18410857698064917270
14251764 30 17826248564453049891
14341114 328 13110965348832080954
14347332 77 18261670480315122395
14849402 71 13325989171903559714
15183329 4 17240479178919539662
15788980 27 17967818245022134340
1601671 61 11097853008589240166
17349148 13 17704358770912392040
17780758 139 13901905618315501501
17844677 252 18334864960516951132
18222031 100 17918274221722108644
18927931 339 17417821625034055156
19377110 9 14189289417510559072
19489759 90 18335136479532434197
200 152 17704351052423852293
21065201 7 18187638150112895449
21401589 2 8934184549703119679
21709351 56 17967818258070437100
21756936 100 15502378902755264677
220451 1 18261121738186778034
221490 88 18272090560137032648
22393880 68 18260540138921102099
23402539 116 17561082475616909716
23557571 272 18260267486414015301
23559900 14 18411973684944712856
25122255 55 18200326433183928558
26918003 58 18060143128252266377
314194 84 17346599673261210956
44062 13 18407760348144962075
484985 159 18201445796466953755
4921388 177 18187367649362863237
5104073 3 17846786229861215640
531348 171 17677042439259288483
59755656 520 15068344497436703353
633830 44 15647055958125391412

> <PUBCHEM_SHAPE_MULTIPOLES>
435.68
13.81
2.28
1.59
15.6
1.1
-0.12
4.59
4.34
-3.19
-0.27
-1.3
-0.26
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.107

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$