90716
  -OEChem-09042103523D

 26 25  0     0  0  0  0  0  0999 V2000
    4.2328    0.8223   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.2324    0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.5702   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2261    0.0763   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    0.3331   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.3460    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765    1.3083    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.8949   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    0.5790   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.0755    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.4505   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.9480    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.4024   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    0.6673   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    1.2308    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -0.6800    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -1.2481   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    2.1114    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916    1.7150    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    1.0650    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930   -1.7749   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437   -0.4207   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -1.2377    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.9004   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    1.4638    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    0.4273    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90716

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
26 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
3 4 7 8 hydrophobe
5 3 4 5 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001625C00000001

> <PUBCHEM_MMFF94_ENERGY>
5.6157

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18272933829799790804
12932764 1 16558739105645250351
14123238 8 18409730689834660871
14144814 61 18410292493015983361
14325111 11 18410856551049867998
17834072 33 18262800790646430316
190213 19 17530966886401848319
20279233 1 15719391737163335473
20645477 70 18188204317329481274
20711985 327 17676494947088319021
20719005 15 18411138051806970926
20828058 21 17989209247935198700
21119208 17 9151178649015217815
22485316 2 18113894966147498391
23380061 127 18272650147689911925
23402539 116 18201994448394605855
42 15 18409167692673639411

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
9.07
1.13
0.67
1.45
0.07
0.01
-0.26
0.53
-0.36
0.14
-0.13
0.03
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.93

> <PUBCHEM_SHAPE_VOLUME>
124.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$