8926
  -OEChem-09292102573D

 52 51  0     0  0  0  0  0  0999 V2000
  -10.1281   -0.4540    0.0796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -0.3716   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    0.4394   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    0.4944    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -0.3711   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.3677   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.4878   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    0.4966   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -0.3823   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -0.3686   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    0.4239   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896    0.4446   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697   -0.3986    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6505   -0.4251    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    0.4080    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9431    0.3946    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179   -0.4503    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -1.0447    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.0072   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    1.1553   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    1.0372    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.1215    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    1.1687   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.9372   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -1.1079    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -1.0274    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -1.0102   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    1.1869   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    1.0876    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    1.1409   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    1.1538    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -1.0897    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -0.9809   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -1.0196    0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881   -1.0266   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    1.0629    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.1004   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    1.1171    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    1.0796   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -1.0115   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027   -1.0999    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509   -1.1006   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6160   -1.0576    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188    1.1422   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377    0.9740    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9830    1.0253   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9567    1.0595    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2130   -1.1763    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1096    0.1758    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -0.9984   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1173   -1.0293    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9611    0.1298    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8926

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
35
3
41
12
37
2
43
14
33
24
40
46
19
36
25
34
28
49
45
29
39
32
48
20
31
13
4
9
15
51
6
38
8
17
22
30
16
50
47
21
11
42
26
10
23
27
5
44
52
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
16 0.27
51 0.36
52 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000022DE00000001

> <PUBCHEM_MMFF94_ENERGY>
-6.3868

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18411138030332088957
14251764 46 18410573985151457634
14251920 1 18410855455838495251
15510794 2 18411142432711179206
155225 1 11815889073472974338
232437 2 18408040706636040522
23521765 1 18341895190345685356
23581129 1 18409448085244608518
33684 2 18333449841654050697
67123 10 18410856568229724164
8209 1 18410856563934763372

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
38.7
0.79
0.62
0.4
0.01
0
-2.56
2.07
0.03
0
0.08
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.505

> <PUBCHEM_SHAPE_VOLUME>
223.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$