7681
  -OEChem-05052413543D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.1358   -0.1597   -0.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -0.4225    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -0.2233    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    1.2137   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -0.4046    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.2933   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    1.0317    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -1.1074   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    1.2175    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    0.1479   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -1.4552    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.2208    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    1.3557   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.9546    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244    1.4530   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.2641   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    0.2595    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -1.4410    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -2.2760   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    1.8726    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -1.9400   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    2.1939    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    0.2924   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7681

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.81
10 -0.15
19 0.15
2 0.41
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.14
4 0.27
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001E0100000001

> <PUBCHEM_MMFF94_ENERGY>
30.2121

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409444791242056453
12932764 1 18260829276341073243
14325111 11 18411136961064619321
14390081 3 18113896052784702381
15310529 11 18343015580099605295
15775835 57 18272372030744630805
16945 1 18410862066056927498
17844478 74 18187940477482693689
19973954 147 18335420136416094621
20201158 50 18410013229937069011
20645477 70 18271522010100333959
21040471 1 18196935689536322536
21293036 1 18342185487675800140
23402539 116 17895181246995289015
23402655 69 18342171146843555749
23552423 10 18265337213648035842
29004967 10 18272373048899845106
5084963 1 18335142002818165808

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.7
1.36
0.84
2.41
0.1
-0.02
-0.14
0.7
-0.43
0.09
0.12
0.06
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.156

> <PUBCHEM_SHAPE_VOLUME>
119.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$