27402
  -OEChem-04252407563D

 37 37  0     1  0  0  0  0  0999 V2000
   -1.3875    2.0430    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -1.8263    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963   -1.7956   -0.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.6941    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.2657    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.9191   -0.6103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8968    0.4872    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.0807    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -1.2428    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -0.8640    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    1.4595    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    0.9110   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    0.3854   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    1.0242   -1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    3.3989    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -3.1822    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -1.6251    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.0219    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -1.4190   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -2.2758    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.4933    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    1.8784    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    0.2133    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    1.0126   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    0.9604   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.1885   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -2.6977   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822   -1.9837   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.0635   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    1.3414   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432    1.7579   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    4.0265    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    3.6108   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    3.6755    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -3.3942    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -3.8101    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -3.4588   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
71
45
51
35
70
52
64
8
58
61
43
55
34
69
60
75
27
31
53
73
68
36
56
11
19
62
74
63
23
54
33
7
38
57
17
15
72
66
65
40
14
29
5
59
50
22
20
25
46
49
47
30
18
48
9
24
28
32
21
13
41
12
1
42
39
44
6
4
10
16
67
2
37
26
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 0.14
15 0.28
16 0.28
2 -0.36
20 0.15
21 0.15
27 0.36
28 0.36
3 -0.99
4 0.14
5 -0.14
6 0.27
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00006B0A00000047

> <PUBCHEM_MMFF94_ENERGY>
49.0302

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18192995924325112092
10967382 1 18339078323223193978
11206711 2 18411427214939139516
116883 192 18126841591158183039
12202030 40 16056037922654774980
12553582 1 18341893034673256819
12616999 72 18260826054846751310
13140716 1 18051134988578919072
14178342 30 17977649927880003202
14576447 43 18127963312220557047
14617773 55 18200033919613356753
15442244 35 17978227162730736970
15757776 16 18271522112551560886
16945 1 18410862096142895184
193761 8 18194405498326840392
20344682 6 18338524135256166472
20511035 2 17983284933683069338
20645476 183 17533787271741177214
20645477 70 18410003321965021143
21501502 16 18267027158962239696
21634736 98 18265051327929933270
23114952 82 18040993986551105174
2334 1 18338242557194959688
23402539 116 18342459278998573612
23419403 2 17179339705148775000
23493267 7 17386004035043436216
23526113 38 18113894996460287379
23552423 10 18263088708406576154
23558518 356 18190467051802270242
23559900 14 18195511624362761226
25147074 1 18265341607789814080
2748010 2 18265620883664102288
3060560 45 18196363943015424342
353137 74 18334009475956309009
7164475 11 18267296543516464789
8030462 33 18410862036013333260
81228 2 18265888060710821033

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
5.97
3.15
0.99
1.64
0.28
0.32
-1.47
2.57
-0.46
-0.52
-0.03
0.2
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.382

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$