59105129
  -OEChem-04232412343D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.1231    1.7102   -0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -1.0496   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.1095    0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.4997    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.2312    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    1.1968   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -1.1904    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.6501    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    0.7989   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -1.6253    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -0.6573   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -0.4549   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    2.2562   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -1.9314    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.7167    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -2.6828    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -1.1092    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    0.7414    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -0.7560   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   -1.3495    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    0.0112   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    1.2059   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  3  0  0  0
  6  9  2  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 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59105129

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.14
11 0.54
12 0.27
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.36
2 -0.57
22 0.45
3 -0.51
4 -0.62
6 -0.15
7 -0.15
8 -0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 donor
1 4 donor
6 5 6 7 9 10 11 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
0385DF6900000001

> <PUBCHEM_MMFF94_ENERGY>
26.2354

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.842

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18338239374328923995
13024252 1 13406788930852412567
13690532 89 18335700567831588894
14325111 11 18410573968240724256
14577589 140 18060137665201598038
14993402 34 17822006531921337110
15219456 202 18059020483925417982
15775835 57 18260830345592705720
16945 1 18338234976720165267
1986462 14 18410577275465652236
20645464 45 18059863856556621333
20871998 184 18200316640241560823
23402539 116 18271518780216011279
23402655 69 18197199375276017005
23463225 33 18334292033591780290
23559900 14 18272086072850704528
2748010 2 18266747891852043799
43471831 8 18261386711477859226
6333449 129 18413668002472105741

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
7.21
1.53
0.59
8.85
0.04
0
0.24
0.33
-1.29
0.01
0.04
0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.096

> <PUBCHEM_SHAPE_VOLUME>
130.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$