22833454
  -OEChem-10101915473D

 43 42  0     1  0  0  0  0  0999 V2000
   -7.4646   -0.1099   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.0337   -0.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4429    0.4661    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.0311   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    0.7332    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -1.4980   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.3888    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -0.0066   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    0.4783   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    0.3525    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -2.2312    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -0.0841   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.1768    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    0.3314    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    0.4202   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    1.5626    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.1235    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -1.1241   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.3480   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053    0.4257    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    1.8160    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -1.7282   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -1.9250   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    1.4785    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.0418    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -1.0903   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    0.4628   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    0.8305   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -0.5920   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.4377    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -0.1117    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -3.3065    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -1.9053    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -2.0855    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992    0.3493   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -1.1745   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.2597    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109    0.8162    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3740    0.9842   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572   -0.0988    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    1.4214    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862    0.2368    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4940    0.3036   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833454

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
20
27
30
18
23
7
6
42
36
3
5
8
10
53
11
49
15
54
29
37
50
2
45
9
16
35
22
32
13
28
14
17
46
40
33
48
12
25
4
38
26
43
39
21
31
52
44
19
24
47
34
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
14 0.27
42 0.36
43 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 11 hydrophobe
1 13 hydrophobe
3 2 3 6 hydrophobe
4 2 5 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
015C692E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.5338

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.024

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18272652355002636044
10968037 39 18131633400724625789
12091667 2 18408041823844365705
13073987 5 18262237716613931777
13533116 47 18270961250174071083
14123238 8 18202283598045409309
14123256 10 18131351920867528305
14251718 22 18060139846992126061
14251764 18 18131069334111265051
14251764 46 18333450950277949924
15048467 5 18272933838289790896
15242439 84 12607403299412641173
17834072 33 18202843257642366839
17834072 8 11383833770506412117
17834076 25 18272370884004355620
20279233 1 17603876593546069130
20645477 70 18337954476485175334
220451 1 17703788116077863799
22224240 67 18260826042726376728
23402539 116 15864067710523885458
23521765 1 18342176678318340549
23557571 272 16660357056890007204
300161 21 18413385441016381863
33824 294 18260266318156699434
3545911 37 18410012147605206501
42630746 31 18408323264213645578
42788 4 17775005687368875793
4340502 62 18113337518295330746
6025842 7 18411420579678968886
8209 1 17632579361463322260

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
18
1.34
0.79
21.32
0.88
0.02
-3.77
0.28
-2.35
0.24
-0.17
0.1
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.758

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$