71653
  -OEChem-04252410163D

 18 18  0     0  0  0  0  0  0999 V2000
    3.0535    1.2563   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.4364    0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.3574    0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -1.1936   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    0.6087   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.0311   -0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.2666    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.0557    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    1.0220    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    1.1887    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    0.1539   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    1.9059    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    2.1879    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.3850    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785    0.4145    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871    0.6400   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -1.9417   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214   -1.0173   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71653

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
3
2
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.54
12 0.15
13 0.15
14 0.4
15 0.36
16 0.36
17 0.37
18 0.37
2 -0.51
3 -0.31
4 -0.31
5 -0.71
6 -0.8
7 0.41
8 0.4
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
000117E500000001

> <PUBCHEM_MMFF94_ENERGY>
32.3009

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.059

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410014338254785749
11062470 55 18411418423209331469
12032990 46 18409738360836402395
12932764 1 16226318296057790619
14325111 11 18410575101980176105
16945 1 18340497715382854896
193761 8 17619069434622783825
20201158 50 18342741788777474886
23235685 24 18410568500668209157
23402655 69 18268413661143810261
23552423 10 18260831527130705118
2748010 2 18123190370402668894
369184 2 18413388752309442984
5084963 1 18271525304028532640
528886 8 18411414042147335507

> <PUBCHEM_SHAPE_MULTIPOLES>
195.6
5.28
1.34
0.57
1.22
0.03
0
-0.3
-0.2
-0.32
0.01
0.01
-0.02
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.691

> <PUBCHEM_SHAPE_VOLUME>
111.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$