543616
  -OEChem-05241318513D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.2623   -0.3839   -0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.1915    0.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495   -0.7178    0.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    0.3762   -1.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.0888    0.6895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    0.5722   -0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.8401   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.3848   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    0.1266    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    0.4241    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.2752   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -0.9490   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -1.8148    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.5693    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    1.3979   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    0.3164    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -0.4438   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112   -1.2588    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.1122    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
543616

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
19 0.27
2 -0.57
3 -0.71
4 -0.23
5 0.57
6 -0.42
7 0.24
8 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 8 cation
5 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00084B8000000001

> <PUBCHEM_MMFF94_ENERGY>
6.5645

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17167582682889142855
11062470 55 17894349982050504791
14325111 11 18272371936540245087
190213 19 18273217491252426327
20645477 70 16805313362850597131
21293036 1 18060421330664156005
22485316 2 17385439938840168227
23402539 116 17703781509980202164
57812782 119 15647052664170194983
69090 78 15864071000906671531

> <PUBCHEM_SHAPE_MULTIPOLES>
194.71
7.16
0.88
0.84
5.13
0.07
0
0.17
0.03
0.16
-0.02
-0.59
-0.01
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
388.411

> <PUBCHEM_SHAPE_VOLUME>
117.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$