1001
  -OEChem-10241504423D

 20 20  0     0  0  0  0  0  0999 V2000
    3.8236   -0.0118   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.0087    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    0.0036    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.0095   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.2092    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -1.2067    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.2046   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -1.2114   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -0.0058   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.8836    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.8645    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    0.8974   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.8662   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    2.1589    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -2.1528    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    2.1432   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -2.1538   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.0095   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    0.8136    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    0.0493   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  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
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1001

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.99
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.36
2 0.14
20 0.36
3 -0.14
4 0.27
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 3 5 6 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>
000003E900000001

> <PUBCHEM_MMFF94_ENERGY>
14.0034

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412259528008340082
12897270 3 18411699898175297814
13024252 1 17530969094194432075
14128692 85 18265616665842739253
14325111 11 18408885096974065672
16714656 1 18410573989715437297
16945 1 18410561895203569929
20201158 50 17917714586929396230
20645464 45 17844786218162772426
20653085 51 17968389965293583932
21040471 1 18267009562586697073
21293036 1 18408315601527434765
23235685 24 18410852123260508117
23552423 10 18189049961586583456
2748010 2 18049707818391460523
29004967 10 16343703244134441146
369184 2 18411418410107963426

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
4.56
1.27
0.74
4.04
0
-0.02
0.01
0.87
-0.83
-0.01
0.13
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.129

> <PUBCHEM_SHAPE_VOLUME>
104.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
