54713981
  -OEChem-04262408543D

 40 41  0     0  0  0  0  0  0999 V2000
   -4.2150    0.8265    0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    3.0587   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    3.2095    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.7301   -0.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -4.1769   -0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    0.3980   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.6789   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    0.3695   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.1456    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -0.4972   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -0.4544    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    0.1381    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    1.9773   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -1.7484   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    0.8465    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    1.9860    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -1.6554    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -2.9328   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176   -0.0130    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -2.8867    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.5460    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    1.1794    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.0452   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    1.6447   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -0.4286   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.3167   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    0.9341    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -0.8061    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -0.6792   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    1.0711   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.8387   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -1.6528    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373    0.8118    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -0.9525    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332   -0.0136    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -3.8004    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    1.7482    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -5.0354   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -4.2118   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    3.8976    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713981

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
15
13
11
16
6
7
3
14
8
5
12
2
17
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.12
11 0.03
13 0.62
14 -0.15
15 0.05
16 0.09
17 -0.15
18 0.1
2 -0.57
20 -0.15
3 -0.53
31 0.15
32 0.15
36 0.15
37 0.45
38 0.4
39 0.4
4 -0.48
40 0.45
5 -0.9
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 3 donor
1 5 cation
1 5 donor
4 6 8 9 12 hydrophobe
6 10 11 14 17 18 20 rings
6 4 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
30

> <PUBCHEM_CONFORMER_ID>
0342DE7D00000001

> <PUBCHEM_MMFF94_ENERGY>
50.8258

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18342161273372800842
10411042 1 17978792633967877463
10967382 1 18193574289390944711
11315181 36 18187641432285463212
11720765 8 16263730489854948839
12236239 1 17603872208495528364
12523318 42 18340759429953502440
12553582 1 17906751536561359974
12633257 1 18202013156739709224
13004483 165 17982723379293930302
13140716 1 18195263311134452641
14420673 8 18193277395841026042
14844126 61 18336825407008480810
15042514 8 18336835302586639627
15230672 131 18120660133442262982
15326921 28 17902768797063075736
15348495 7 18200861968977706712
16945 1 18266202611657867717
17780758 139 18335691772366113010
19377110 9 17895746414212463200
20510252 161 18199757963796579153
20554085 129 17983551053772571353
20600515 1 18342190967717265404
21650355 55 18338797917725124884
22224240 67 18272093760510264593
23184049 29 17907024219945224199
23402539 116 18271239521342263591
23419403 2 17272272812036184785
23559900 14 18267577082591530312
23728640 28 18409732888831978074
257057 1 17764308744668655919
2748010 2 17903099750004098021
43471831 8 18264498277997312047
4409770 3 18042390366192254452
5104073 3 18339921632279682448
5364581 5 18055616564368974232
58807428 26 18338531737322140763
5924683 9 18200584925711419494
602551 16 18411701011241831338
7364860 26 17618511982538711943
9981440 41 18337958861767617161

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
10.19
3.84
0.9
26.2
1.83
-0.02
-0.81
-4.43
-4.93
0.35
0.38
-0.07
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.743

> <PUBCHEM_SHAPE_VOLUME>
217.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$