70769
  -OEChem-05221319403D

 19 20  0     0  0  0  0  0  0999 V2000
    1.0093    0.0207    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.1336   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.0131    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    1.2172    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.1986    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    1.1332    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    1.2097   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -1.2062   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038    0.6745   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.0020   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -0.7279   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    2.1908    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -2.1591    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    2.1503    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    2.1469   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -2.1495   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.2694   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -0.0080   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -1.4711   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70769

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.59
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.71
3 -0.02
4 -0.15
5 -0.15
6 -0.3
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 2 6 9 11 rings
6 3 4 5 7 8 10 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>
0001147100000001

> <PUBCHEM_MMFF94_ENERGY>
26.5329

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411695491423307728
12897270 3 18410855494530117716
12932764 1 17632572790242201302
13024252 1 15647053763919245033
14144814 61 18410011018092026832
14325111 11 18410856546776142593
15775835 57 18335144163228978625
16945 1 18410855486024605093
17844478 74 18187093862092860481
19973954 147 18411140242298573960
20201158 50 18342175552941892030
20871998 184 18129386050144014911
23402539 116 18201428165414836893
23402655 69 18342446007660385981
23463225 33 18335981965556994946
23552423 10 18260548956446665127
2748010 2 18411136952290023037
3248919 1 18411129238555126556
369184 2 18411981364625377345
5084963 1 18412826867323411801
6333449 129 18412542124156046709

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.29
1.46
0.6
1.07
0.01
0
0.01
0
-0.29
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.776

> <PUBCHEM_SHAPE_VOLUME>
119.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$