3637
  -OEChem-04242408563D

 20 21  0     0  0  0  0  0  0999 V2000
   -2.0284    1.3622    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.9899    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -2.1363    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691    1.3180   -0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    0.3234    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -0.8599   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.2002    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    1.5649    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   -0.7907   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    1.6229    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -2.0621   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    0.4473   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    2.5067    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -1.6982   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -3.0205   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    2.5854    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.4946   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    2.1260    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    2.2590   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783    1.0527    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3637

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.51
10 -0.15
11 0.16
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.36
2 -0.31
20 0.36
3 -0.31
4 -0.71
7 0.41
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 3 acceptor
1 4 donor
3 1 2 7 cation
6 2 3 5 6 7 11 rings
6 5 6 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000E3500000001

> <PUBCHEM_MMFF94_ENERGY>
43.6207

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.015

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337952264434041023
10967382 1 18338798896977434376
11206711 2 18195531612807870758
12423570 1 16525230659686048070
13380535 76 18411415094498900815
14325111 11 18410575101864326433
15775835 57 18261116266018836204
16945 1 18122626325528064130
193761 8 18266741461979844970
19973954 147 18266179624481014596
21040471 1 18410856598642732816
21501502 16 18337387257375894580
2334 1 18338800120969182768
23402655 69 18269825442268241685
23552423 10 18045219598957619998
23559900 14 18271536347360284732
241688 4 16826436913728415322
25 1 18265331716300874181
2748010 2 18411425033111096702
5084963 1 18057892526834560018
528886 8 18411132507220547688
53812653 166 18413385419457162456

> <PUBCHEM_SHAPE_MULTIPOLES>
227.03
3.95
2.21
0.59
0.8
0.55
0
-1.68
-0.14
0.48
-0.01
-0.05
-0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.862

> <PUBCHEM_SHAPE_VOLUME>
122.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$