96009
  -OEChem-06042102373D

 19 19  0     0  0  0  0  0  0999 V2000
    1.6181   -0.0018   -0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    0.0010    0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.0041    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -0.0011   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    1.2072   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -1.2087   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    0.0003    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.2079   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -1.2081   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    0.0001    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -0.0007   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    2.1515   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -2.1535   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    2.1524    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -2.1558    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -0.8979   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.0049    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    0.8995   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -0.9191    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96009

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
16
15
13
10
14
6
4
3
8
9
7
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 0.66
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
3 -0.57
4 0.08
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0001770900000001

> <PUBCHEM_MMFF94_ENERGY>
29.4524

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18413105078330653745
11062470 55 14779266410166411204
12932764 1 18335688456134447548
13024252 1 15213017141938642117
14325111 11 18339362968038606900
14993402 34 18259703414904105799
15310529 11 16225757519405300519
15775835 57 18342739602528338554
16945 1 18410569591653095647
20645464 45 17846782905350786430
20653085 51 14979949302590873720
20871998 184 18200317748274681447
23235685 24 18342174449135160621
23402539 116 18201712956027022933
23552423 10 17753336670758446837
2748010 2 18049735022756479359
369184 2 18411410713542393231
5084963 1 18201444653087345716

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.4
1.17
0.86
2.19
0
-0.15
0
-0.83
-0.61
0.11
0.37
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.853

> <PUBCHEM_SHAPE_VOLUME>
118.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
