16226899
  -OEChem-06192423203D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.7321   -0.6820   -0.3228 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.7284    0.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    0.1473   -0.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -0.3259    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -1.5699    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.9557    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -1.9775    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    1.7692   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -1.2448   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    1.1748   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    0.5528    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.5281    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -0.1826    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -0.5173    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.4809   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -2.4043    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    1.5998    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    0.7492   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -3.0449   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -1.8853    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    1.9579    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    2.7497   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -1.2711   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.7892   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    1.9842   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.7881   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.2048    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -1.4913    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16226899

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
26
24
5
13
33
37
15
19
35
7
36
2
18
32
21
22
1
25
23
9
17
27
34
11
10
16
8
29
20
3
31
12
28
30
6
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
10 0.3
11 0.57
12 0.35
2 -0.57
3 -0.66
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00F79A5300000004

> <PUBCHEM_MMFF94_ENERGY>
22.9996

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334294300975602071
10857977 72 18261673666737406546
12696612 119 18339084791612636186
14251717 144 18409722993559539863
14993402 34 18335707186412985668
15775835 57 17988647440384997496
16945 1 18411143566581967234
17834072 14 18260820480580159119
17990270 104 18335986354960635706
20201158 50 18187081758643074259
20711985 344 16227163678887163780
21501502 16 18337676300095803121
23388829 49 18341327872742905021
23590187 169 18410566327536206831
2748010 2 18194672679752584318
5084963 1 17917439717359029634
528862 383 18261389000721086842
581208 293 18410570725276567730

> <PUBCHEM_SHAPE_MULTIPOLES>
237.97
4.67
2.04
0.96
2.71
0.1
-0.05
0.42
0.71
-0.81
-0.07
0.07
-0.03
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.492

> <PUBCHEM_SHAPE_VOLUME>
146.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
