6535
  -OEChem-04242401083D

 26 25  0     0  0  0  0  0  0999 V2000
    0.1753    0.0257    0.7441 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.4893   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    1.1524   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -1.2093    0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.5021    2.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    0.4223   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    1.7501    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.7547   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -0.2765   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    2.7630   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -2.8857   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    1.2834   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    0.7704    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    0.9796    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    2.2425    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.9792   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.1303   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.4001   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -1.1491   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -0.6426   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    3.2476   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    3.5308   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    2.2806   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -3.3325   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -3.6632    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -2.5243    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6535

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
2 -0.55
3 -0.55
4 -0.55
5 -0.7
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000198700000002

> <PUBCHEM_MMFF94_ENERGY>
3.5286

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17688867545045058677
12138202 97 18339932493681891278
14817 1 12211185831995601305
15502708 8 18410576201365164684
20339313 130 17834681869644662715
20653085 51 18043549234694815188
20711985 344 18337099159385819643
21524375 3 17897727552716766228
21930827 45 18270942584050653601
23211744 25 17843663487968485881
23211744 41 17244723160258329489
23418878 81 17689151210507850565
3250762 1 18057872718335069544
59915604 170 17391074012150626140
68419 9 17824232995686000752
76951 1 16982618279782966209
81228 2 18337109085065563009

> <PUBCHEM_SHAPE_MULTIPOLES>
206.75
4.13
3.05
1.27
4.53
0.33
-0.61
0.22
1.91
-4.2
1.13
0.18
-0.26
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.254

> <PUBCHEM_SHAPE_VOLUME>
137.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$