7276
  -OEChem-05052418523D

 17 18  0     1  0  0  0  0  0999 V2000
    2.5400    0.7357    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -0.3364    0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6168   -0.4769   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -0.1557    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    1.1268    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.2696    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    1.2955   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -1.1010   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    0.1815   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -0.8519    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -1.0884   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184   -0.4598   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    2.0095    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -2.2731    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    2.2941   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.9682   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    0.3128   -0.3767 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7276

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.3
10 0.1
11 0.1
12 0.1
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.08
3 -0.05
4 -0.03
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001C6C00000002

> <PUBCHEM_MMFF94_ENERGY>
19.9064

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339631364697431161
12716758 59 18411699850777865162
12897270 3 18411419509772617550
12932764 1 17967531246701630808
13024252 1 17530687614843652315
14325111 11 18410011000854232656
14390081 3 18409726266113434400
16714656 1 18410573981093886663
16945 1 18409163303354089587
19973954 147 18412547621682835848
20201158 50 18059859424372177958
20645464 45 17988063565561945738
20653085 51 18263658289478304976
21040471 1 18265889151373739105
21293036 1 18336252518679558199
23552423 10 18260830354277826098
2748010 2 18049434039885407007
29004967 10 16559029389526038546
369184 2 18409164406981356099
5084963 1 18271525308091384800

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.79
1.36
0.7
1.41
0.03
-0.02
0.04
-0.54
-0.53
0.01
0.15
-0.04
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
376.002

> <PUBCHEM_SHAPE_VOLUME>
102.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$