1491
  -OEChem-04252400553D

 17 17  0     0  0  0  0  0  0999 V2000
    0.6640   -2.1817   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.0846    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.4377   -0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.6094    0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    0.2073    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -1.0158   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.3891    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.0571   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    0.1248    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.3478    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.2727    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    2.3560    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -2.0135   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    2.2714    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -2.0076   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -0.8406   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.4730   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1491

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 0.09
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <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>
12

> <PUBCHEM_CONFORMER_ID>
000005D300000001

> <PUBCHEM_MMFF94_ENERGY>
30.8351

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335423478153605001
12897270 3 18410575067625816541
14325111 11 18410012156321852001
16945 1 18410578340306324567
193761 8 17763183540382854769
20645476 183 17823996712566435022
21040471 1 18340485672500265730
23235685 24 18410570699744257697
23402655 69 18197198267274837373
23463225 33 18335979783644887482
23552423 10 18265057924846589087
241688 4 17473267574161379778
2748010 2 18051691337172867589
369184 2 17240196646911473321
5084963 1 18201157663530876120
528886 8 18411696629578598073

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.95
1.71
0.62
0.36
0.35
0
-0.5
0.07
-0.29
-0.09
-0.07
-0.03
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.908

> <PUBCHEM_SHAPE_VOLUME>
112.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$