59049885
  -OEChem-04252404123D

 24 24  0     1  0  0  0  0  0999 V2000
    1.1325    1.8118   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    1.9701    0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059   -0.3629   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    0.2832   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -1.7534    0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.7236    0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0583   -0.6129   -0.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0322    0.8254   -0.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8145   -0.4196    0.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1052   -1.6927   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -0.7727    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    0.8538    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -0.6328   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    0.9992   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -0.4281    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.5683    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -1.7754   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -1.7466    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -1.7222   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -0.7317    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    1.6932   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.8397    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -1.1593   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    0.1645    0.1228 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  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 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  ISO  1  24   2
M  END
> <PUBCHEM_COMPOUND_CID>
59049885

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
3
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0385079D00000001

> <PUBCHEM_MMFF94_ENERGY>
16.3268

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409445856362479597
12423570 1 14008557580294806439
14128692 85 18341332313570257958
14325111 11 18339361860095215512
16945 1 18411704300316536946
18185500 45 18336825295022494643
193761 8 17546163464258717163
20871998 184 18130510828726724663
21040471 1 18195810661122836002
23235685 24 18411131437647051319
23402655 69 18195507226917689213
23552423 10 18045218503482483726
241688 4 17977666411579012235
2748010 2 18123472670118816455
5084963 1 18202563981694232075
66348 1 18409728443535109986

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.74
1.9
0.65
1.03
0.28
0.01
-0.12
-0.18
-0.36
0.05
-0.01
0.01
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.077

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$