7674
  -OEChem-05012417183D

 19 19  0     0  0  0  0  0  0999 V2000
    1.4390   -0.4585    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -0.2271    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    0.5329   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    1.0814    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.2986    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -0.1344   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    1.3185   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -1.0614   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    0.2472   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    1.0364   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.2721    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.9422    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -2.3200    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    0.5998   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -0.6567    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -0.8867   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    2.3369   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -1.8956   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579    0.4317   -0.3802 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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7674

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
12 0.15
13 0.15
17 0.15
18 0.15
19 0.15
2 0.08
3 0.28
4 -0.15
5 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001DFA00000001

> <PUBCHEM_MMFF94_ENERGY>
25.5839

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18413105065387729738
12897270 3 18411698798658395268
12932764 1 17821440257858556712
13024252 1 17603307067981860667
14128692 85 18266741470506541141
14325111 11 18410012113619955972
14390081 3 18410288120966278792
15310529 11 16733253578231232377
16714656 1 18411698798653120451
16945 1 18410283718603532521
20201158 50 17988647376319327078
20645464 45 17774137102894127082
20653085 51 18261405424671011792
20871998 184 18201443648255325071
21040471 1 18267856186482049305
21293036 1 18409157831797843821
23235685 24 18340200804578687901
23552423 10 18189051061219588972
2748010 2 18050274071037569411
29004967 10 16128658565256259266
369184 2 18410572894240333528

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.67
1.33
0.66
4.18
0.03
-0.01
-0.02
-0.75
-0.71
0.01
0.04
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
362.085

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$