261491
  -OEChem-05072416213D

 27 28  0     1  0  0  0  0  0999 V2000
   -2.3553    1.6670    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -0.1094   -0.4295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2860   -1.2269   -0.3532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4691   -0.9801   -1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -0.6682   -0.1570 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0073    1.2075   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.2538    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    0.8434   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.1336    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    0.7611   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -0.1070    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -2.1310    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -0.5609   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.7041   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.9232   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    1.8200   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.7783    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.2561    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.8481    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.6898    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -2.2232    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    1.7925   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    0.5962    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726    0.6652   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    0.9103    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.3548    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.7845    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
261491

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
12 0.1
13 0.1
14 0.1
2 -0.19
3 -0.19
4 -0.2
5 0.16
6 0.16
7 0.09
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 7 10 11 hydrophobe
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0003FD7300000001

> <PUBCHEM_MMFF94_ENERGY>
22.3343

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339363066796519931
12423570 1 11936704049843132511
13024252 1 15792276133943883278
13839132 238 18269000786465658149
14128692 85 16372141120197057899
15076042 46 18261944146703172266
15219456 202 18129114350290986014
15557651 10 17417820577235952070
16945 1 18268706276252531022
20645464 45 16987983020891209210
20653085 51 13470417724359706882
21040471 1 18130495358338498092
21922407 69 17458336434021317112
23235685 24 18271241616885558845
23236772 104 17822016457590933480
25610 171 18412257333306555737
2748010 2 18269849631038333783
29004967 10 14345794924747042588
369184 2 17240749679816965668
5084963 1 17703506709145370470
81228 2 16983755518662491862

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.57
1.44
1.33
0.86
0.33
0.26
0.53
0.94
-0.77
-0.14
0.38
-0.42
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.569

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$