70655854
  -OEChem-04232417293D

 33 34  0     1  0  0  0  0  0999 V2000
    1.0382   -1.9890   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3259    1.3268    1.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    0.3041    0.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -0.8217   -0.1018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    0.2162    0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5266   -0.0524    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -1.2928    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541    0.9364   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -0.5556   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    0.5300   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.5443    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.6847   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -0.8178   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.3546    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    1.5646    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -0.7999   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    1.5828    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    0.3734    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110   -0.6731    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -2.0735    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    1.9076   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -0.2762   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    0.6283   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.4611   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -2.5159    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.4719   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    1.0766    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365    1.4592    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    1.2133    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    2.4991    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -1.7923   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040    2.5141    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060    0.3335    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70655854

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
23
19
11
9
18
14
3
16
21
10
22
12
8
20
5
4
17
13
6
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
11 -0.15
12 -0.15
13 0.54
14 0.12
15 -0.15
16 0.16
17 -0.15
18 0.16
2 -0.99
20 0.15
21 0.15
25 0.15
26 0.15
27 0.36
28 0.36
29 0.37
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
5 0.41
6 -0.14
7 -0.15
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
6 4 14 15 16 17 18 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04361F6E00000001

> <PUBCHEM_MMFF94_ENERGY>
51.4673

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334292102216168623
11089746 13 18059850679787043168
117890 112 18343022185469441977
12107183 9 17760363288862798136
12236239 1 17203608168409102886
12403259 415 18186799141157551356
12596602 18 14707214326682787812
13081056 2 18408885127017971756
13167372 99 18201443519205852696
13214271 11 18335421309401069855
13533116 47 17632297831469766294
14251718 22 12607404398982219520
14251764 18 18408881837658325642
14341114 176 18260271841183682156
14528608 73 18201715176018738575
15048467 5 18201722821656897329
15196674 1 18410012182133762866
17834072 33 17704067417426394343
17834072 8 18341899584893801510
19489759 90 14764352630468775419
19784866 170 18186240628047699691
200 152 17704070694523455163
20281389 69 18186517713409857605
20645477 56 18113615685972805823
20645477 70 17988928825832468742
21033648 29 17968077734082966933
212847 35 18343302583074019144
21652331 79 18334573538285219372
2215653 11 18272377451742698230
22224240 67 18259994756517896163
23402539 116 18412538838395367199
23402655 69 18202001053611260102
23536379 177 16917069936473641621
23559900 14 18410855490762716624
29717793 49 17346607361558827348
300161 21 18334287695474162882
335352 9 18411982451985716438
351380 180 18412543227910011180
351380 3 10809341156806859064
3545911 37 18334858320655441972
4214541 1 18409449223643180538
42788 4 18411419518188426725
465052 167 11746935378499210720
5104073 3 18335420205267285058
542803 24 18131914857724914721
59755656 215 18261393300321415190
633830 44 18041275577819070722
77779 3 18336548304513731042
8272917 22 18272938181071634622

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
13.77
1.61
0.79
1.78
0.21
0.03
-4.86
0.07
0.4
-0.12
-0.83
-0.12
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.474

> <PUBCHEM_SHAPE_VOLUME>
193.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$