133605
  -OEChem-04202401183D

 22 23  0     1  0  0  0  0  0999 V2000
    3.5036   -0.6986    0.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -1.2108    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032   -0.2764   -0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2778   -0.6404    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.7539    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.1741   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.6471    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -1.4901   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    1.2778    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.9588   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.4223   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -1.3976    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -2.1805   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -0.3821   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.8723   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294    2.7029    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -2.5691    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    2.3523    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.2033   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.6882   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.6222   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.8338   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133605

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.99
10 -0.15
11 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.36
2 0.14
20 0.36
21 0.15
22 0.15
3 0.41
4 -0.14
5 0.03
6 -0.29
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
6 2 3 4 5 6 7 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000209E500000001

> <PUBCHEM_MMFF94_ENERGY>
21.9339

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.32

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408321068873187717
12032990 46 18411145726961267950
12897270 3 18409729590460183175
14128692 85 18412828014079608292
14325111 11 18410293639777798941
15775835 57 18260554381064239077
16945 1 18411140207975486045
17844478 74 18040727995316332169
193761 8 17834396005084294218
19973954 147 18337956812836185717
20201158 50 18413388713449242990
21040471 1 18338234980666985937
21501502 16 18339365282899476253
23402655 69 18196073462421059957
23463225 33 18335983078069484690
23552423 10 18189335834625668501
23559900 14 18270117908451052974
2748010 2 18266740375189582365
369184 2 18342176699893156945
5084963 1 18343302591141525857
528886 8 18411413973554433315
63268167 104 18411423950631788097
7364860 26 18198906001394008328

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.35
1.72
0.63
0.87
0.17
-0.01
-0.66
-0.11
-0.07
0.05
0.01
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.017

> <PUBCHEM_SHAPE_VOLUME>
120.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$