220038
  -OEChem-05211309583D

 35 35  0     1  0  0  0  0  0999 V2000
    2.1773    0.0904    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.0274    0.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -0.0110   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    0.0165    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104    0.8842   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130    0.5154    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -1.4202   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    1.2226    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   -1.1665   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.0654    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    1.2476    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -1.1417    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.8922   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -0.3275   -0.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2352    0.9445   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907    0.8477   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    1.9361   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.5591   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.5600    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.4650    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.0773    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -1.3806   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -1.8519   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -2.1127    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    2.1540    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -2.1306   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    2.1908    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -2.0874    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -1.1716   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297   -1.7763    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.0760   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    1.3189   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.7665   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.7481   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048    0.6170    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
220038

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
51
53
18
24
6
1
54
31
14
52
21
17
48
9
22
13
30
55
23
3
2
49
16
41
19
27
29
37
25
50
15
28
12
5
8
44
47
20
38
45
43
32
36
10
40
39
33
35
11
26
46
7
34
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.28
14 0.28
2 -0.68
25 0.15
26 0.15
27 0.15
28 0.15
3 0.14
35 0.4
4 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
4 3 5 6 7 hydrophobe
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00035B8600000004

> <PUBCHEM_MMFF94_ENERGY>
53.3074

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18113339708670297891
11287383 113 17022911176136370448
11401426 45 18341606014513712009
11543360 7 17748827448844773271
12032990 46 18272932756216358811
12119455 92 14490468694778911658
12236239 1 18040148514287002706
12251169 10 8862938360469409526
13675066 3 10592039154934352444
13760787 19 17603858980017206491
13760787 5 18334577919093618091
14252887 29 16057166107885106294
14911166 2 18341604915387199717
14943859 89 16588024632136891018
14993402 34 18272082803657905751
15375358 24 17775002401613425422
15536298 74 18059289988912794104
16945 1 18341321211485953833
17804303 29 17989488554285688801
17959699 21 17749108893999735252
18186145 218 18343860030699554641
19026448 4 16298389032785380259
19026448 5 16588013594097307673
200 152 17530963570908693952
20279233 1 17561084718117229014
20281475 54 18272370845365532707
20645476 183 17894910754097356730
20645477 70 18272094842705145894
20871999 31 18335980960624429127
22094290 60 17203611462675477201
22485316 2 15410895141435198500
22854114 59 13334736842936184406
23402539 116 18272929401720222220
23402655 69 18410291372024380933
23557571 272 17988651731754099836
23559900 14 18344148094910393134
265663 24 16081088177653622978
26918003 58 12751239177475886556
2748010 2 18125428963518934267
4175511 318 18408036303951547839
42 15 11743845754977526948
474 4 16951418796254217652
4990 188 17632582643166223334
537710 114 18409737270104665268
633830 44 17385722452566033123

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.78
1.34
1.04
6.43
0.08
0.17
-0.18
1.4
-0.54
0.11
-0.19
-0.26
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.172

> <PUBCHEM_SHAPE_VOLUME>
175.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$