39793
  -OEChem-04192417293D

 42 41  0     1  0  0  0  0  0999 V2000
   -1.3233   -1.3157   -0.7675 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -0.9700    0.2817 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4326    0.6152    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -1.6255    1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -0.2785    0.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072   -0.5069   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    1.1514    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -0.8297   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -0.6384    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -2.0069   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    0.1626   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    1.6876    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    1.9015   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -1.6153   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    1.4231   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    2.8454   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -0.1379    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.3300    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -0.4659   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -1.9156   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -1.1262    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.4098    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -2.5246    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -2.1876   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -2.4845   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -0.4075   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    0.1038   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    1.1355   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.0496    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    2.6792    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    1.8219    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    2.7762   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    2.4206   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    1.4778   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.3604   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -2.7051   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619   -1.2180   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    1.3946   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.0499   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    3.4984   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808    2.8868    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    3.2344    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 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
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39793

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.48
15 0.28
2 1.22
3 -0.55
4 -0.7
5 -0.81
6 0.27
7 0.27
8 0.27
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 cation
3 6 10 11 hydrophobe
3 7 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00009B7100000003

> <PUBCHEM_MMFF94_ENERGY>
44.796

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261115226747715363
11715629 250 18200868603457245803
12916754 54 17917995018371803359
12932764 1 18200880681053332582
13533116 47 18113889434747216507
14289901 80 18261677098395358907
17834072 32 18337108939612109973
18186145 218 17917999398879573738
19078846 21 18114732755627348000
20645477 70 17489595592881075190
20681677 76 18343011225039956577
21503847 285 17385731270413467116
22182937 141 18340773629200344017
2306618 200 18059861649645213859
23503958 25 18410580625318915305
23557571 272 18340475768374695145
5281201 14 18273218620417394628
58051976 100 17917150606068260407
633830 44 17386012736536420626

> <PUBCHEM_SHAPE_MULTIPOLES>
320.25
9.99
2.63
1.26
3.58
1.25
-0.22
0.13
0.79
1.56
0.07
-0.42
0.13
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.434

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$