441072
  -OEChem-05092405033D

 26 26  0     1  0  0  0  0  0999 V2000
    0.8558    1.3182   -0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.2768    0.2817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3544   -1.1014   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.4248    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823    0.6185   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -0.2932   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    1.0537    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -0.3866    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.0613   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    0.2612    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -1.1382   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.8981    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099   -2.3632   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.5704    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.6436   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    1.6222    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.4870    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -0.2627   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    1.0877    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    1.8477   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    2.2248    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -0.3922    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -1.4025   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    0.9336    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -0.0884   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -0.7897    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441072

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
9
10
8
5
7
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 0.27
21 0.36
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 9 hydrophobe
6 1 2 3 4 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006BAF000000001

> <PUBCHEM_MMFF94_ENERGY>
-4.4924

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411420613442049453
11062470 55 15864072078690222359
12897270 3 18408323280770691263
12932764 1 17632569466270005497
14251717 144 18412820296429773775
14325111 11 18411982498512645689
20201158 50 18334859398528988907
20645477 70 18339074896499006143
20871998 22 18055638304854985862
21040471 1 18267022950110489352
21293036 1 18410023134674758484
23235685 24 18337949094927680352
23402655 69 18412537692150899629
23552333 60 18272652329095481226
23552423 10 18115877291107221786
29004967 10 18335986393541442864
5084963 1 18410577279481193976
581208 293 18411974801736020469

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
5.17
1.33
0.66
4.34
0.07
0.01
0.23
-0.13
-0.8
0.01
0.01
0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
338.678

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$