547324
  -OEChem-05122418393D

 26 26  0     0  0  0  0  0  0999 V2000
    2.8203   -0.0089   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -0.0231   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.0211    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -0.0088   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    0.0033    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.2101   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    1.2058   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    0.0237    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -1.1969    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    1.2189    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    0.0174    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646   -0.9028   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    0.8452   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.9054    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.8620    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -0.8263   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.8897    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -0.8817    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -2.1630   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    2.1486   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -0.8641   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.9104   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307    0.0412    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -2.1323    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    2.1644    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074    0.0277    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
547324

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
7
3
6
12
4
2
9
13
5
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
16 0.36
19 0.15
2 0.14
20 0.15
24 0.15
25 0.15
26 0.15
3 0.27
4 -0.14
5 0.27
6 -0.15
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000859FC00000001

> <PUBCHEM_MMFF94_ENERGY>
11.9825

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18409168822250005876
124424 183 18060414711940263328
13024252 1 14562529570667556765
13214271 11 17988923370907250933
13897977 58 18410016567538277172
15219456 202 17917157095615716166
18186145 218 15267340739013152458
200 152 15213016063601144379
20279233 1 17775290456195041286
20645464 45 17917998273782485807
20645477 70 12974149767319812592
20711985 327 17167867469480701150
20828058 21 18413110563457422174
20828058 44 18407476661397211626
21119208 17 10735877270401349904
21650355 55 18337111262998986769
22485316 2 16081081576368016680
23402539 116 18272362092997371023
23403322 49 12396291548168648120
42 15 18408322160216964554
449060 50 18272370871599332852

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
8.63
1.15
0.83
11.69
0.01
-0.04
0.07
2.11
-1.23
0.03
0.08
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.58

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$