11027
  -OEChem-05122419443D

 27 28  0     1  0  0  0  0  0999 V2000
   -2.3564    1.6683   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.1118   -0.4321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2899   -1.2283   -0.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4624   -0.9868   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -0.6679   -0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0053    1.2062   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -0.2545    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    0.8436   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -1.1281    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    0.7595   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.1003    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -2.1302    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.5704   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -1.7124   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.9257   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    1.8159   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    1.7781    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.2579    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -0.8401    2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -0.6827    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -2.2175    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    1.7915   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    0.5888    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    0.6619   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    0.9189    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -0.3471    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.7757    2.1875 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>
11027

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00002B1300000004

> <PUBCHEM_MMFF94_ENERGY>
22.3334

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339363066796519931
12423570 1 18057063481976671222
13024252 1 15864615202953253614
137420 1 13082693691971972996
13839132 238 18269000786465658149
14128692 85 16372141120202339147
15076042 46 18261944146703172266
15219456 202 18129114350290992510
15557651 10 17489596696297169346
16945 1 18340764969812642742
20645464 45 16987983020891209210
20653085 51 13470417724359706882
21040471 1 18130495358343772844
21922407 69 17458336434026591856
23235685 24 18271523091862269501
23236772 104 17749958863553005544
25610 171 18411975858329851577
2748010 2 18269849631043608535
29004967 10 14345796019958428308
369184 2 17240468204840248516
5084963 1 17703506709145363974
81228 2 16983755514367524566

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.58
1.44
1.33
0.89
0.33
0.27
0.54
0.94
-0.77
-0.15
0.38
-0.42
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.042

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$