645728
  -OEChem-05122400513D

 30 31  0     0  0  0  0  0  0999 V2000
    5.7418   -0.2254    0.0215 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -1.8100   -0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    0.4520   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    1.0970    0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    1.2394    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181    0.2053    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    0.2706    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -0.4710    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -0.4914   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840    1.5076   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -0.9060    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    0.3915   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    1.5680   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.8455   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -0.6135   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.2261   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -1.1424    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    1.2286    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885   -1.5277    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648   -0.4167    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    0.0262    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -0.0091   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788   -0.4373   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -1.5491   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524    2.4339   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614   -1.8798    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    2.5388   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -1.7992    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483    1.3898   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -2.2230   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645728

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
5
14
4
12
13
9
3
7
10
8
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.18
10 -0.15
11 -0.15
12 0.12
13 -0.15
14 -0.15
15 0.72
16 0.14
17 -0.11
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.55
30 0.15
4 -0.23
5 -0.22
6 0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
3 6 8 9 hydrophobe
5 1 4 5 16 17 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009DA6000000001

> <PUBCHEM_MMFF94_ENERGY>
39.1239

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17775284958647568659
10968037 39 18408886256446463191
11287383 113 17531251689946668833
12107183 9 17619067227120442146
12236239 1 17346599677276609688
13081056 2 18412263926482203364
13288520 33 17775280587088071839
13533116 47 17531236211317343906
13862211 1 18411132537232740007
14123238 8 18411418410092139109
1420 363 18333457538119537171
14251764 18 18272657844762027537
14341114 176 18408610257880089416
15048467 5 17418100884561768521
15196674 1 18338516335284236100
15375358 24 18259987071840526571
17834072 33 17846212288996734285
17834076 25 17132116840260966251
19489759 90 15864067663738194237
200 152 18272647939781374621
20645477 70 18272090440537552422
21267235 1 18410302384758345078
21652331 79 18410011035535932300
2297311 6 18272100361663800372
23402539 116 18343578534691054261
23557571 272 18339647745908881212
23559900 14 18335979865302208584
26918003 58 17894914039878726299
2871803 45 18334009463066002310
3545911 37 18410294714210336150
4214541 1 18410855413031597868
42788 4 18410855460128161796
4325135 7 18272366477409952485
4463277 17 18411700972450170569
474 4 17676776469642251732
474229 33 18410292518823165062
5104073 3 18337390418398160672
5283173 99 17750221526921561717
5374978 207 18409726262219309560
542803 24 16773799194633916688
59755656 215 18337113376429507862
7495541 125 17346309440587824914
77779 3 18411702054459935368
9709674 26 18339648828003412118

> <PUBCHEM_SHAPE_MULTIPOLES>
332.89
13.37
1.43
0.8
4.42
0.17
0.01
-0.91
0.13
0.36
-0.01
-1.04
-0.11
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.807

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$