70523549
  -OEChem-05062409273D

 36 36  0     0  0  0  0  0  0999 V2000
    4.3870    1.6071   -0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    1.3272   -0.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.5947    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    0.2217    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    0.1510    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.1540   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -1.0778   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680    0.4838    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.2710   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.8591   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -1.5087   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.7515   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -1.6165    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.4864   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    0.4184    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276   -0.1105    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.0977    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -0.6186    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -1.0899   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.6275   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -1.0597   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -1.9429    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -1.2514   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    0.5579    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.3265    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    1.4184    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    1.1346   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797    1.4015   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    1.8287   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -2.3959   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.6695   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.5873    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -1.5308    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -0.8947   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -0.5180    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    0.6982    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70523549

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
22
26
11
15
30
14
7
19
16
23
20
25
29
13
8
12
32
2
6
28
18
9
21
27
10
31
3
17
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.12
15 0.57
16 0.06
2 -0.99
27 0.36
28 0.36
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.37
4 0.27
6 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
3 4 7 8 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04341A9D00000001

> <PUBCHEM_MMFF94_ENERGY>
34.361

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 17168147879216059176
11089746 13 17203317919104434968
11796584 16 14562525176404472953
12236239 1 17989486316254416422
12251169 10 18114184154906552247
12507557 5 18413109463972603329
12670543 26 11455902346960182984
12916748 109 16486980608745145354
13288520 33 13840269195643844299
13631057 29 18058440075700649951
13675066 3 18186523189445323591
14123238 8 18333731329462941799
14251718 22 13110956543948663820
14251764 18 18410004460674095410
14252887 29 18114188492665415138
14350574 20 11095872792342252277
14911166 2 10807931574620988038
15048467 5 17346877854003345368
15788980 27 12107507039710202379
17834072 33 18201716296873366495
17834076 25 17060338526186526638
18222031 100 12107786324338092118
18785283 64 17242184654366683324
200 152 18411973672950958223
20279233 1 17385730179866280875
204376 136 18412265047025776887
21637258 2 13840258226002081856
22854114 59 18335139782330525775
23402539 116 11602816908672701403
23536379 177 16200435754223340750
23557571 272 16226319309733656142
26918003 58 17603591829056997769
2916195 48 17274815887377441490
300161 21 18343301432164916037
42788 4 18410572894419655590
449060 50 18413392020806104503
465052 167 16877946031929917314
474229 33 18410291436660211631
5104073 3 18263915717782159786
542803 24 17418096516047265025

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
12.73
1.36
0.95
1.64
0.17
-0.21
-2.63
-3.4
0.14
0.1
-0.93
-0.13
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.493

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$