6708701
  -OEChem-05112410493D

 26 28  0     1  0  0  0  0  0999 V2000
    0.9284   -0.0027    1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.0004    0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -2.2591    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    2.2596    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -0.7679   -0.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0157    0.7682   -0.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0954   -1.0889    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0948    1.0868    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4959   -0.7651    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.7660    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.1253    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    1.1259    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -1.4734   -1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    1.4754   -1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -2.0604    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    2.0566    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -1.1963   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -1.1250    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.1211    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    1.2031   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -2.5590   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.2827   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -1.1587   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    1.1603   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    1.2866   -2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    2.5608   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6708701

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
11 0.66
12 0.66
2 -0.3
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 2 5 6 11 12 rings
7 1 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00665DDD00000002

> <PUBCHEM_MMFF94_ENERGY>
44.229

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.478

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 16975592297502443615
12423570 1 7847023627891687069
13024252 1 15140960600151857824
14817 1 17388542605401744910
15557651 10 17837468787886209852
16945 1 18410858758810738368
20511035 2 18128521696480843410
21040471 1 18268423538523799960
21922407 69 16878766245691571240
22344851 341 16400844532875753370
23419403 2 16250168988355944605
23559900 14 18127132962642195390
241688 4 18040989670140503752
2748010 2 18125434465150539633
369184 2 16878489203210780712
5084963 1 17906700666962937428
54276843 12 17973160918081995710
68250623 7 18335151894518154094

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
2.66
2.06
1.32
0.67
0
-0.56
0
0.63
-0.92
-0.19
0.11
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.792

> <PUBCHEM_SHAPE_VOLUME>
146.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$