64805
  -OEChem-04262411103D

 26 27  0     1  0  0  0  0  0999 V2000
    2.7409   -1.5978    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    0.5145   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043   -0.2360   -0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    0.3048    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   -0.0446   -0.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3307    0.3967    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -0.7410    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -0.6064    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    1.6292    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    0.5998   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -1.5418   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    1.7381   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    0.4650   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9161   -0.8804   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    1.2633    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -0.4229    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.4915   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -1.6989    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    2.5116   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -2.1230    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -1.8941   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -1.7681   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    2.6864   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    1.5541    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -1.3503   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -0.9570    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 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>
64805

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
21
11
23
9
15
19
22
16
6
20
3
10
17
5
2
4
18
13
7
12
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
12 -0.15
13 0.45
14 0.56
18 0.15
19 0.15
2 -0.36
23 0.15
24 0.06
3 -0.57
4 0.14
5 0.06
6 -0.14
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
5 1 2 8 10 14 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000FD2500000001

> <PUBCHEM_MMFF94_ENERGY>
30.7153

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15792556484161435205
11401426 45 18409163329335013416
11471102 20 18334013899630062500
12346645 44 8574711299626203392
12932764 1 17095788997675416035
13571099 22 18410296912595444160
13690532 89 18412826854512369331
14115302 16 17989205979881752671
14251717 144 18409167710011751146
14576447 43 18341325699226014583
14911166 2 18260556623411616454
14943859 89 13984668052812957737
14993402 34 18343026588069181854
15242433 33 18413109467776797831
15477762 27 18410012139183985998
15757776 16 18335699425517981266
16945 1 18261688033877739376
18186145 218 17676479571052651139
19422 9 18342175617936035831
200 152 18342737394888566648
20201158 50 18259989262284189186
20645477 70 18410013217057656335
21119208 17 18412825785313283087
21267235 1 18411991234180986466
221490 88 18191593162189189219
22485316 2 18272366490268434711
23402539 116 18341888554721452964
23402655 69 18335419049947513941
23559900 14 17917708041773666624
25 1 17967247581444664707
2748010 2 17830474017491788600
4047638 21 14707213223028738132
522135 26 18335419067211532073
58051976 100 18339923826707114607
7364860 26 18201152277626537072
93112 12 18410290354517902381

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.83
1.56
0.76
5.26
0.1
-0.03
-1.63
1.13
-0.63
0.13
0.12
-0.03
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.606

> <PUBCHEM_SHAPE_VOLUME>
151.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$