115015
  -OEChem-06042102383D

 18 17  0     1  0  0  0  0  0999 V2000
    0.6992    0.5051    0.6484 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    0.0041   -0.0736 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    1.3773    0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    1.2088    0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.8780   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -1.2199    0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.0852   -1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.8267   -0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -0.7182    0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3238   -0.8657    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    0.5719   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -0.7433    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.8050    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -0.8828   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -1.7801    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -2.7121    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    2.2093    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    2.1149    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  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>
115015

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.35
10 0.23
11 0.66
15 0.36
16 0.36
17 0.5
18 0.5
2 1.6
3 -0.65
4 -0.68
5 -0.57
6 -0.65
7 -0.65
8 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 3 5 11 anion
4 2 4 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001C14700000001

> <PUBCHEM_MMFF94_ENERGY>
7.4815

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.789

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 17750231417998622006
12932764 1 18260272940594907810
13296908 3 18131075952218141710
14325111 11 18410854369401745058
14390081 3 18410573993809996608
15775835 57 18333453131567454936
18186145 218 18411141312072244424
20653085 51 17274549719838435273
20711983 171 18114187423197284278
23557571 272 18271251632880895580
3248919 1 17703790305967683722

> <PUBCHEM_SHAPE_MULTIPOLES>
199.75
6.05
1.45
1.04
2.35
0.25
0.31
-0.79
0.1
-0.69
-0.17
0.12
-0.19
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.171

> <PUBCHEM_SHAPE_VOLUME>
130.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
