611
  -OEChem-06042102283D

 19 18  0     1  0  0  0  0  0999 V2000
    2.0030   -1.5805   -0.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -0.3785    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.4907    1.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.0709   -1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    1.8433    0.2876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    0.4642   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.7063   -0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9800    0.1157    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -0.4829    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -0.1258    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578    1.3523   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.3482   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    0.9048   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    0.9364    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.7930    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.6978    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    2.6699   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -2.3552   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -0.5179    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
611

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
16 0.36
17 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
7 0.33
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 9 anion
3 2 4 10 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>
0000026300000001

> <PUBCHEM_MMFF94_ENERGY>
6.8869

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342729715914276746
12897270 3 8214137447781235371
12932741 1 17894346700663907213
12932764 1 18336834190231996301
14390081 3 13110971894430688211
20201158 50 18186795846759450803
20653091 64 18187092745296134712
20711985 344 17754737117901988644
23552449 11 18334852831391968464
29004967 10 18339919329633482844
3248919 1 18131069359416923103

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
4.76
1.22
1.07
2.78
0.22
-0.02
-1.13
-0.66
-0.96
0
0.14
-0.12
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.031

> <PUBCHEM_SHAPE_VOLUME>
108.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
