6992808
  -OEChem-05082411143D

 25 24  0     1  0  0  0  0  0999 V2000
    2.4582    1.3381   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.5716   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.2900    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    0.0244    0.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6264   -0.3798   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.4498    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -0.9089   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -0.2420   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.7113   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -1.5690    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    0.4571    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    1.2718   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.1436    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -0.5707   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -1.3571    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.6794    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    1.4085   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -1.8910    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -0.5060    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -1.0567   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    1.6932   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    2.0061    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -0.4572   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    0.3960    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -1.1857    0.3954 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>
6992808

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
30
6
31
25
24
32
11
27
21
9
28
20
16
29
23
4
19
18
7
14
26
3
8
13
22
17
10
12
5
2

> <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>
006AB3A800000001

> <PUBCHEM_MMFF94_ENERGY>
-5.7467

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8214140763659589619
12932764 1 17095513007013291659
14325111 11 18410856577109835107
14390081 3 18407759244254081433
177051 138 18060419088443515526
190213 19 18273211993530796067
20719005 15 18412825785534991495
3248919 1 17703800214425677903
5460574 1 8142085364434242075

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
7.08
0.99
0.65
3.52
0.15
-0.01
-0.65
0.23
-0.65
0.07
-0.01
0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.583

> <PUBCHEM_SHAPE_VOLUME>
106.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$