54706306
  -OEChem-04272400343D

 47 49  0     0  0  0  0  0  0999 V2000
    3.0210   -1.8173   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    1.8482    0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.2164    0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    0.5910    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    0.3269    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.1838    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893    1.4920   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -1.6019    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -2.1351   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.6425    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.0459    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5035    2.1151   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -1.2593   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -2.4408    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    0.9048   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -3.4838   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4449    2.4885   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -3.7793    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -4.2992   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    1.5641   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.0573    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    2.3759   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    1.8689    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    2.5283   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -0.3178   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    1.2907   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.3319    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.2746    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    0.4794    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    2.1039    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087    0.5693   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    2.1768   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0145    1.4148    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2866    3.0160    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -2.0955    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -3.9331   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3656    2.9263   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132    1.6065   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9799    3.2203   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -4.4106    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -5.3380   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.4557   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    0.5503    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -2.7525   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.8894   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    1.9878    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    3.1603   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 44  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54706306

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.62
11 -0.01
13 0.05
14 -0.15
15 0.03
16 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.48
35 0.15
36 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.45
45 0.15
46 0.15
47 0.15
5 0.3
8 0.12
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 17 hydrophobe
1 2 acceptor
4 4 6 7 12 hydrophobe
6 15 20 21 22 23 24 rings
6 3 8 9 10 11 13 rings
6 8 9 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342C08200000001

> <PUBCHEM_MMFF94_ENERGY>
65.1953

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17474670546883757319
105312 117 18337674221157461421
10675989 125 18267871566902848441
10693767 8 17627793011623902399
1100329 8 18340491067470553626
11135609 127 18266444414143504317
12107183 9 18335409155059996874
12236239 1 17682673275499060424
12293681 160 17917994979527136001
12730499 353 18337679603542546651
12788726 201 18047745193920022443
13140716 1 18341347616792630194
13540713 4 18338817683275858522
14117953 113 18336828602617207756
14294032 229 18266473181638702307
14790565 3 18412550886021927201
16752209 62 18125437772671347458
16945 1 17910683390590699018
17539 30 17910671295825578623
18222031 100 7853571275543898057
19319366 153 18271233920936907647
19427546 62 18336829698044474467
20554085 129 17988060254147578776
20642791 105 18267581501643015978
20715895 44 18409165493735124208
20721686 124 18116143373391350419
21049683 118 18196062599551450466
22149856 69 18265358152869353049
22182313 1 18197523867753730678
23559900 14 17986976201009453340
2748010 2 18197804221912834178
335352 9 18340209592672729958
4073 2 18336267852599190593
46194498 28 18118119166032370749
53917941 68 18271238443046755637
57527585 21 15911386362015546968
6025842 7 18268707213235753743
6327066 14 18335701680112594005

> <PUBCHEM_SHAPE_MULTIPOLES>
477.19
12.6
4.9
1.09
18.11
5.73
-0.07
-19.77
-3
1.31
-1.2
-0.32
-0.5
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.087

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$