61918
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3040   -0.0778   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -0.9013   -0.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    1.6220    0.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.9753   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -0.7402   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    0.4991   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -2.6219    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    0.6842   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    0.2216    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    1.8287    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.4609    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -1.8852   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -2.7017   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -2.8349    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -3.5658    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -1.9691    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    0.0930    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    2.6746   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    2.1349    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    1.4890    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    2.3628    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61918

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
9
13
6
10
14
12
3
11
4
7
8
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.06
11 0.16
17 0.15
2 -0.62
21 0.15
3 -0.62
4 0.14
5 0.17
6 0.4
8 0.42
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
6 2 3 5 6 9 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>
7

>  <PUBCHEM_CONFORMER_ID>
0000F1DE00000009

>  <PUBCHEM_MMFF94_ENERGY>
30.2229

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18340206409368480452
18185500 45 17836361545327694639
193761 8 18194686101430561916
21040471 1 18411700997750443476
23552423 10 17905050244275343037
23559900 14 18270695190936948158
241688 4 17549829884665939530
2748010 2 18411141290228130012
5084963 1 18201711830102253081

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
3.03
2.56
0.79
0.43
1.22
-0.06
-1.33
0
-0.88
-0.64
-0.26
0.18
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.566

>  <PUBCHEM_SHAPE_VOLUME>
121.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
