10813
  -OEChem-04252414513D

 21 21  0     0  0  0  0  0  0999 V2000
   -2.1625    2.5405   -0.1734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.0288    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    1.1853   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.0544    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    0.0134    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -1.2157    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -1.1884    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -1.0857   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    1.1653    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -2.4686    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    1.0795   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -2.1568    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.7927   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -1.4538   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -1.9071    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    1.4590    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    2.0200   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    0.9408    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -2.9917    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -2.2862    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -3.1161   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10813

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.14
11 0.8
12 0.15
2 -0.84
3 -0.62
4 -0.62
5 0.41
6 -0.15
7 0.17
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 3 5 cation
3 3 4 11 cation
6 3 4 5 6 7 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>
00002A3D00000001

> <PUBCHEM_MMFF94_ENERGY>
37.5577

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.359

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17760364392648332645
10857977 72 18123459738046011434
12716758 59 18411136887981616538
13380535 76 18196367009674749615
14325111 11 18338797788923585164
16945 1 18409166618889506947
18380122 1 18128533962996968696
19973954 147 18411701010719773792
20871998 184 18272092759191910863
20871998 22 18122918782536197331
21040471 1 18264769852757790301
21501502 16 18411138039444243462
21524375 3 17973724675605416981
23552423 10 18260270780390128590
23559900 14 18126571116463642862
241688 4 18265615579363628739
2748010 2 18412828009927104886
369184 2 18343018908578024690
6333449 129 18410853231061448605
81228 2 18335139834186703105

> <PUBCHEM_SHAPE_MULTIPOLES>
213.3
4.08
2.6
0.66
2.6
0
0
-0.56
0.07
-2.2
-0.04
0.14
-0.01
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.386

> <PUBCHEM_SHAPE_VOLUME>
127.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$