589611
  -OEChem-12292206203D

 21 22  0     0  0  0  0  0  0999 V2000
    1.0226    0.0134   -0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.1397    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    1.2116   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.6690    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    0.0102   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.7953    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    1.2165    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.1994   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    1.2131    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -1.2029   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    0.0034    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    1.8270    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    1.8205   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    0.9515    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.9429   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -1.5186    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    2.1788    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -2.1577   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    2.1521    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -2.1446   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    0.0007    0.0064 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  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
589611

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
16 0.06
17 0.15
18 0.15
19 0.15
2 -0.49
20 0.15
21 0.15
3 0.37
4 0.06
5 0.1
6 0.33
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 2 3 4 6 rings
6 5 7 8 9 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>
0008FF2B00000001

> <PUBCHEM_MMFF94_ENERGY>
35.5559

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411695491439125488
12897270 3 18411136973854562684
12932764 1 18410860966318446312
13024252 1 15719111357967715969
14144814 61 18410292493089836488
14325111 11 18410855447264508321
15775835 57 18335426737706761057
16945 1 18410856585530945133
17844478 74 18186812387110888049
19973954 147 18411140242288004960
20201158 50 18341894077970449622
20871998 184 18201443644187217599
21501502 16 18411418414402937152
23402539 116 18200864111633799485
23402655 69 18342164536978642621
23463225 33 18336263440544248594
23552423 10 18260830435734154351
2748010 2 18410855477318587133
3248919 1 18411409609725248630
369184 2 18411699885369510649
5084963 1 18413388713501873577
6333449 129 18412542124145490709

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.37
1.49
0.6
1.23
0.02
0
0.03
0.01
-0.23
0
-0.02
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.406

> <PUBCHEM_SHAPE_VOLUME>
121.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$