754
  -OEChem-04192406223D

 19 18  0     1  0  0  0  0  0999 V2000
    2.2324   -0.0337   -0.0543 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -0.4164   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -1.4402    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685    0.2131   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    0.0949    1.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    1.5019   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.9571   -0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.1191   -0.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3332    0.4150    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    0.7416    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -0.2055   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    0.4124    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    1.4374   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.7801   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    0.7224    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -1.7585   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    0.2509   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.2646    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    1.9483   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
754

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.51
10 0.28
16 0.4
17 0.4
18 0.5
19 0.5
2 -0.55
3 -0.68
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000002F200000001

> <PUBCHEM_MMFF94_ENERGY>
-18.6379

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.641

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 7781509313571241309
12932741 1 16845293903142991119
12932764 1 17240757397778251199
14325111 11 18410295826227103221
14390081 3 17561078103408585953
20201158 50 18130231462526130782
3248919 1 18339633533624286383

> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
6.07
1.11
0.87
2.3
0.01
0.28
-0.15
-0.34
-0.2
-0.1
-0.58
-0.05
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
309.841

> <PUBCHEM_SHAPE_VOLUME>
113.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$