69446922
  -OEChem-04162417113D

 40 42  0     0  0  0  0  0  0999 V2000
   -1.8959   -2.0238   -0.0252 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216    1.5236    1.1875 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539   -0.1081   -0.0187 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180   -1.3729    0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    2.1895   -0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    2.8165    0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -2.6924   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -0.4287    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.0248    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258    0.7890    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.3536    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.5380    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -0.1118   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -2.1793   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -0.4695    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.9322    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -1.5029   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -1.1343   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    3.5434   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    0.0456    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -1.9676   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6112   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.3924    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404   -1.6207   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -0.4408   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    1.1087    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875    1.6816   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8410    0.3597   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -0.2858   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -2.5383   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -3.0405    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.5144    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    4.1809   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    3.8809    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    0.7068    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -2.8887   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    4.6350   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    3.2528   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    2.9661   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -2.2685   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69446922

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.18
11 -0.14
12 -0.09
13 0.28
14 0.46
15 0.1
16 0.81
17 0.54
18 0.09
19 0.28
2 -0.19
20 -0.15
21 -0.15
23 0.19
24 -0.15
25 0.19
3 -0.19
32 0.37
35 0.15
36 0.15
4 -0.56
40 0.15
5 -0.43
6 -0.57
7 -0.57
8 -0.49
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 9 11 12 15 rings
6 18 20 21 23 24 25 rings
6 4 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0423AD0A00000001

> <PUBCHEM_MMFF94_ENERGY>
60.7602

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341601664851324802
10498660 4 18190457164988261508
10670039 82 18262535689029259222
10838868 158 16596481212464275323
1100329 8 18264208191532311395
11045515 52 18186801353308561757
11595378 159 18042108900464114066
12107183 9 17472696932106654794
12236239 1 17676205753828926314
12403259 226 18268427932871494506
12516196 113 18411136948559752911
12596602 18 16878233047388040098
13140716 1 18194124238272528899
13402501 40 18341891909370538066
138480 1 14806564651064557276
140371 6 18337966644385682315
14117953 113 18410012104819155533
14840074 17 17989481944220244557
15196674 1 18413107251426038411
15927050 60 17619916496800447228
15961568 22 18408327705257484828
167882 2 18044663241610842925
17980427 23 17703801297469866161
1813 80 17894909646095806949
18336668 15 18040720276838472421
18681886 176 18338513148587678050
19611394 137 17970924464297846714
20642791 178 18334588966240588157
21033648 29 17988911271915852323
21267235 1 18410581708125544379
221357 26 18202565047447586002
2297311 6 18412554188487404102
23402539 116 18411695487270765415
23557571 272 18270967847127266900
23559900 14 18411411848067971737
335352 9 18410009932557343765
34934 24 18336540517923009987
350125 39 18342457032809500146
3524813 1 18201710744002976872
3545911 37 18413389834847326122
469060 322 17241049807789372045
5104073 3 18341612551538814130
5283173 99 18115297870360610581
59755656 215 18411421679127351742

> <PUBCHEM_SHAPE_MULTIPOLES>
475.33
13.03
3.6
0.8
3.69
3.41
-0.02
-4.84
0.71
-0.34
-0.8
0.42
0.28
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.652

> <PUBCHEM_SHAPE_VOLUME>
266.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$