589377
  -OEChem-12282221183D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.7918    1.0121    0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.4548   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -0.0928    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390   -0.7722    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    0.0358    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    0.6190    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -1.2125    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.3913   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    0.1145   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -0.5723   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.8049   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -0.8222    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    0.9272    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -2.2366    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    1.9716    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -2.4716   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    0.9833   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    0.2027   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.7822   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -1.0037   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    1.4585   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
589377

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 -0.15
11 0.16
14 0.15
15 0.27
16 0.15
2 -0.57
20 0.15
21 0.15
3 -0.33
5 0.18
6 0.11
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
1 9 hydrophobe
5 1 3 4 6 7 rings
6 2 4 6 8 10 11 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>
0008FE4100000001

> <PUBCHEM_MMFF94_ENERGY>
13.4786

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411140229355376975
11206711 2 18263934228215778173
11471102 20 18410009927138691613
12897270 3 18410578391798459351
12932764 1 17530683204091684995
13380535 76 18410855494746785338
14325111 11 18410295826195487145
14897335 6 18341326807506554440
14911166 2 18410299094639381798
14993402 34 18060419118502843239
16945 1 18411427197737729634
17844478 74 17967825946246636281
18186145 218 18334860489571786935
20201158 50 18409732841645184474
20645477 70 18339357470850214007
21040471 1 18194970870805236322
23402655 69 18341043043718704181
23552423 10 18262242247530050866
2748010 2 18123198062910668098
5084963 1 18202002079712824554
528886 8 18411417345130277370

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.27
1.34
0.72
3.05
0.03
-0.05
-0.29
-0.97
-0.71
0.02
0.34
0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.609

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$