59
  -OEChem-06042102273D

 18 17  0     1  0  0  0  0  0999 V2000
    1.7296   -0.0495    0.0509 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.8989    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -1.6415    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -0.0024   -1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -1.0869    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    1.8891   -0.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    1.2838    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.1951    1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.3305   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9268   -1.3291   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.9709    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.1167   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -0.9179   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -2.2611   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -2.2804    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    0.5258   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -0.7750    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.7438   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
14
4
15
6
3
9
5
8
10
13
16
2
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.51
10 0.28
11 0.66
15 0.4
16 0.5
17 0.5
18 0.5
2 -0.55
3 -0.68
4 -0.77
5 -0.77
6 -0.65
7 -0.7
8 -0.57
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 6 8 11 anion
4 1 4 5 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000003B00000001

> <PUBCHEM_MMFF94_ENERGY>
-16.2222

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.774

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18200882781429146025
20653085 51 16081636799643858263
20653091 64 17546737405313127875
20711978 78 16988284295255911848
20711985 344 18412272722263840029
21040471 1 18124314895946474084
21922407 69 17531539749150364412
23235687 12 17489022785603253942
23552423 10 18334855077622811172
24536 1 17489304161837804204
29004967 10 18046057430938937867
5084963 1 17822002112542660990

> <PUBCHEM_SHAPE_MULTIPOLES>
189.14
3.42
1.75
1.11
1.35
0.33
-0.12
-1.08
0.12
-0.92
0.15
0.15
0.1
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.746

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
