2734517
  -OEChem-04202410263D

 25 24  0     1  0  0  0  0  0999 V2000
   -3.3403   -0.9086    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.5767    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    0.2708   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -0.0110   -0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6252   -0.3713    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.4470   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    1.3702    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -0.2204    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -0.6679    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -1.5924   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    0.3867   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    1.2731    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.0829   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.5094    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.3710   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.6240   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    1.4302    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    1.7300    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    2.1121   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    1.3534    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.0187    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566   -1.8382   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -0.3829    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    0.4082   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -1.1891   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2734517

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
30
14
10
29
13
25
20
21
7
18
28
22
9
4
27
15
26
23
11
24
5
19
17
8
1
12
16
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
21 0.36
22 0.36
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 8 hydrophobe
4 2 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0029B9B500000003

> <PUBCHEM_MMFF94_ENERGY>
-4.9271

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10231758894269154734
12932764 1 17132103641604952046
14325111 11 18411138022027049446
14390081 3 18343017783207039304
190213 19 18261108578148507238
23402539 116 18343574158103438575
3248919 1 17676497146006059346
5460574 1 10015867582578579998

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
6.89
1.03
0.66
3.92
0.19
0
-0.16
0.26
-0.79
0.07
0.01
0.02
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.83

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$