7053
  -OEChem-12282221503D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.8308    1.4389   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -0.5405    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.7482    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -1.3971    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.0550   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    1.4091   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.8678    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.8421    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.5397   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    2.4377    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -2.4764   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -2.4615   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -2.7763    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -1.9732    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    2.4847   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.3330   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.6205    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    1.9404   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.9492   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  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>
7053

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 -0.15
11 -0.15
12 0.27
13 0.15
17 0.15
21 0.15
22 0.15
3 -0.18
4 -0.15
5 -0.33
6 -0.15
7 0.18
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
5 1 2 3 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
00001B8D00000001

> <PUBCHEM_MMFF94_ENERGY>
17.2167

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14239072641067987037
12524768 44 18340210682702866438
12897270 3 18411136978265600590
12932764 1 17458617904613272558
13380535 21 18338812185516505975
13380535 76 18412259519408096223
14325111 11 18410573959756440581
16945 1 18410575041834809700
17844478 74 17895204268315524425
193761 8 18122626321164583525
19973954 147 18338518641813601316
20201158 50 18340768148114912982
20871998 184 18201443635502265975
21040471 1 18410575058925053568
21501502 16 18337670918211494463
2334 1 18266460003998341698
23402655 69 18341600483339991077
23552423 10 18261111932349225334
23559900 14 18342463621901262174
2748010 2 18339361992906911910
369184 2 18334293154097988810
5084963 1 18056767743634999618
528886 8 18411414016504106266
53812653 166 18271519883859179912

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.21
1.84
0.61
0.43
0.46
0
-0.39
0
0.4
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.821

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$