21769099
  -OEChem-04262414453D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.4633   -2.2774   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -1.5230    0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    1.1602   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477    0.7012   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    1.3425    0.3024 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.0008   -0.2252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1389   -1.0393    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2836   -0.6317   -0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6237    0.7877    0.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5688    1.7918   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -0.3127    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.1009   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -1.2159    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.7359   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    1.3293    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.0434    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    0.8120    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    2.7811    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    1.9012   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -0.3459    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -1.2727   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -2.1398   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -1.4652    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    2.0607   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330    0.4883    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
21769099

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
12
4
3
10
8
2
6
5
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.5
11 0.28
15 0.45
16 0.45
2 -0.68
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.91
6 0.5
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
014C2B8B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.9149

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.836

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410857625203129177
12423570 1 17844799291895800886
14325111 11 18410293627240835785
15775835 57 18410578417816299997
16945 1 18338792450141923745
18185500 45 18266737063943870374
193761 8 17547010092427937713
21040471 1 18339922748100441841
23235685 24 18338794619195509684
23402655 69 18340756067231928277
23552423 10 18261394412190079658
241688 4 17258503240572869898
2748010 2 18337669694246230420
29004967 10 18259990396034378969
5084963 1 17987797389053177234
528862 383 18334008393539940002
528886 8 18411696612477999593
53812653 166 18270678791596907224
63268167 104 18412829083737565721
66348 1 18410579448360420696

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.81
1.97
0.65
1.55
0.44
0.01
-0.79
0.01
-0.51
-0.11
-0.01
0.03
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.961

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$