237548
  -OEChem-05191317283D

 46 45  0     0  0  0  0  0  0999 V2000
    3.7440    0.1921    0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -0.7306   -0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -0.6620    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -0.3085    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -1.1602   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.3646   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.1456   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030    0.0682    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.0458   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    0.1214    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    0.9811   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6714    0.5711    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.5285    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    2.3990   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156    0.5213   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -1.7554   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.0903   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -1.2622    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.3753    0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -0.9557    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    0.7130    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -0.5712   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -2.1921   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    0.2691   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.3887   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -1.5792   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -1.8297    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    1.0826    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -0.5854    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    0.6599   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717   -0.9792   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -0.4661    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365    1.1041    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    1.0733   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    0.5256   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7276   -0.0262    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591    1.6045    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946   -0.6398    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660    0.0764    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -1.5347    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    3.0263   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    2.4553    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    2.8469    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2730   -0.5049   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8046    0.9018    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0034    1.1337   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
237548

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
10 0.27
11 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00039FEC00000001

> <PUBCHEM_MMFF94_ENERGY>
4.3421

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 17675926469860348731
117890 112 18131071511443432331
125118 31 18337113376461201565
12596602 18 17748831851550346625
12616971 3 18409158939709749070
12714333 28 17131830963032558419
13167372 99 18410012096277017793
13533116 47 17168137902028084546
13668630 136 12179846078459675289
14123256 10 16630525124996423171
1420 363 9799687104764278935
14251718 22 15051729798572022447
14251732 16 18336551616255497027
15048467 5 17632574942469261571
15348495 7 17603874450394318369
17834072 8 9151167662647188665
17834076 25 17775283855141608283
20281389 69 18113617885407842829
21130983 4 18413675708244763001
21150785 3 12463564093403804219
212847 35 18343301496452463984
2215653 11 11239997858637160589
270888 7 18196655322946874884
2767999 5 18131631179925775505
28498 318 12901541330983539115
29717793 49 13110968625628240675
300161 21 17775563131126920071
351380 3 11818990786002931472
465052 167 11169910580767158016
5374978 207 17894348878233418852
6438161 24 13110693700920158556

> <PUBCHEM_SHAPE_MULTIPOLES>
303.71
20.53
1.39
1
30.51
0.76
-0.09
6.34
-3.71
-2.39
0.33
-0.92
0
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.3

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$