170432
  -OEChem-12282221523D

 25 26  0     0  0  0  0  0  0999 V2000
    1.0510    0.2325   -0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.3190   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -1.0647   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.9716    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    1.3524   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -1.8340    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    1.4297   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -1.4609   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -1.1657    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    2.0141    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.2130   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -0.0639    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    1.0011   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    2.0742   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -2.9028    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    2.4290   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.5239    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -1.3041   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -0.8999    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -2.1556    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    2.4018    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    2.8514    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    1.3113    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    2.0547   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -0.2076    0.2355 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
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170432

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
11 -0.15
12 -0.15
15 0.15
16 0.15
2 -0.15
20 0.15
24 0.15
25 0.15
3 -0.33
5 0.26
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
5 1 2 3 4 6 rings
6 2 4 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000299C000000001

> <PUBCHEM_MMFF94_ENERGY>
18.0593

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.315

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409726244675774525
11206711 2 18190463766220951607
12423570 1 16548082918032263462
12524768 44 18408606959134313519
13380535 21 18337968881583368272
13380535 76 18266171906451176962
14325111 11 18409450297274286709
14648413 74 18410576145578088424
15219456 202 18410291423574531369
15775835 57 18342465884157010753
16945 1 18266177232126318879
193761 8 18338236093121778262
19973954 147 18410014320969473481
20511035 2 18335991933970373862
21040471 1 18264212580777436710
21501502 16 18411420622010852583
2334 1 18337112375073801983
23552423 10 18259989279369236135
23559900 14 18123754146061437046
2748010 2 18335987548961608967
5084963 1 18343302526717087843
5255222 1 18044371626052198829
53812653 166 18265330616762684202
7364860 26 18343302565646015542

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
4.3
2.18
0.71
0.49
0.23
-0.04
0.46
-0.23
-1.08
-0.19
-0.15
0.13
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.208

> <PUBCHEM_SHAPE_VOLUME>
136.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$