134664
  -OEChem-04252409513D

 19 20  0     0  0  0  0  0  0999 V2000
   -0.9530   -1.4142   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -1.2653    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    0.7288   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -0.6718   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    1.3831    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -1.3806   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    1.5660   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.6630    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.7205    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.2080   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.0965    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4679    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -2.4655   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    2.5708   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.1839    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -1.2870    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -2.3685   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    1.9101   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -0.0459    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134664

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 -0.14
11 0.38
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.15
19 0.06
2 -0.49
3 0.03
4 0.1
5 -0.15
6 -0.15
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
6 3 4 5 6 8 9 rings
7 1 2 3 4 7 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>
00020E0800000001

> <PUBCHEM_MMFF94_ENERGY>
51.9612

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335697264774839704
12524768 44 18340488850586329775
12696612 119 18408608084384174492
14325111 11 18411418388680950440
15775835 57 18342747359138937856
16945 1 18410573972340467292
17844478 74 18260561021273589337
193761 8 15672104327707436660
19973954 147 18410577266564656472
20201158 50 18339358561265037003
20871998 184 18272091638411200895
21040471 1 18339358552865104020
21501502 16 18410573976582654532
23552423 10 18259988201395540484
241688 4 17908414006816452459
2748010 2 18267022760704647676
369184 2 18334572425872534121
5084963 1 18343302582451332040
66348 1 17978509732697176664

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.9
1.77
0.67
0.15
0.01
0.01
-0.02
0.53
-0.16
-0.1
-0.05
0
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.739

> <PUBCHEM_SHAPE_VOLUME>
114.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$