2734162
  -OEChem-05042402293D

 25 25  0     0  0  0  0  0  0999 V2000
   -0.2613    0.7456   -0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.5267   -0.0367 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0011    1.2776   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    0.7404   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -0.7819   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.3656   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    1.3109    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    0.5024    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -1.2829    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -1.6197   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    1.0259   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.3711   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    1.0415    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    1.2037   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.2603    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -1.0973   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -1.0156   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    2.2173    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    0.5129    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -1.0117    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -0.8593    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -2.3731    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -2.3062   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -2.1603    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -1.2192   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
2734162

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.76
10 0.51
17 0.15
18 0.15
19 0.15
2 -0.76
3 0.51
6 0.65
7 0.2
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 9 hydrophobe
3 1 2 6 cation
5 1 2 6 7 8 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>
0029B85200000002

> <PUBCHEM_MMFF94_ENERGY>
3.9881

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11383822797144682282
10857977 72 16773808042540904873
11769659 78 18337667619887770143
12932764 1 18337687376595075916
14390081 3 9367339327985092494
20361792 2 17676491614267413422
20645464 45 15626222390580532964
20711985 344 16589131733104086052
23402539 116 18200302205458138429
23552423 10 18264498458148646197
25610 171 16558762177945846840
29004967 10 17603873359198662484
369184 2 18273496771131830417

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
4.97
1.63
0.91
2.32
0.18
-0.03
2.83
-0.91
-0.13
-0.02
-0.05
-0.11
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.916

> <PUBCHEM_SHAPE_VOLUME>
121.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$