6981
  -OEChem-04252411423D

 20 20  0     1  0  0  0  0  0999 V2000
    0.2793   -1.2662    0.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    1.4402   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.7303   -0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    2.2098    0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    0.8359   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -2.0454   -0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.0130    0.6413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6025    0.1101   -0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7011    0.9972    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -0.8465    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.2814   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.9993    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    0.1467    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.0960   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -1.8864    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.6063    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    2.0269   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.1985   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.1101   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -2.8528   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6981

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.28
11 0.09
12 0.15
17 0.4
18 0.4
19 0.45
2 -0.68
20 0.45
3 -0.68
4 -0.57
5 -0.53
6 -0.53
7 0.34
8 0.28
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
5 1 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00001B4500000001

> <PUBCHEM_MMFF94_ENERGY>
17.943

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.685

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17531814695624233355
12897270 3 18336826506524824093
12932764 1 17632569466027178513
13380535 76 18262799700099465274
14128692 85 18267870492928551786
14325111 11 18408605846495112689
15477762 27 18341328989392424799
16945 1 18339082712626828011
20201158 50 18336265738262061803
20645477 70 18411132516217171031
21501502 16 18337956688303252641
21501925 9 18336532838136330706
23402655 69 18411129222087628605
23552423 10 18189901924258380906
2748010 2 18338233760822258476
29004967 10 18412265034145753672
5084963 1 18201441436331005441

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.61
1.81
0.68
2.57
0.17
-0.03
-1.09
1.04
-0.74
-0.01
0.07
-0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.653

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$