42504
  -OEChem-10091909213D

 41 42  0     1  0  0  0  0  0999 V2000
    4.1914   -0.0470   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.7636   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.4064   -0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    1.0221    0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    0.0536   -0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.3669   -0.8270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4480   -0.9641   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.4879   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -1.3165    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -1.8816   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.4272   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    0.2875    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -2.4558   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -2.2845    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.0816   -2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -0.7248    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -2.8542    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.7323   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    1.9864    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    2.2055    0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    2.0587   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    0.5215    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -0.0158   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -2.1890   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -2.2768    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -2.4095   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -2.9107   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -2.6075    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765   -1.5917   -2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -1.3447   -3.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.0029   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -1.1875    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    0.3563    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -0.8961    3.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -3.6085    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    2.0298    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    2.4431    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    2.1286   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    0.1740    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    0.1880    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225    1.6136    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42504

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
11 0.71
12 0.66
13 -0.15
14 -0.15
15 0.14
16 0.14
17 -0.15
18 0.05
19 -0.15
2 -0.28
20 -0.15
21 -0.01
22 0.28
27 0.15
28 0.15
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.48
6 0.36
7 0.12
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 2 18 19 20 21 rings
6 7 8 9 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000A60800000001

> <PUBCHEM_MMFF94_ENERGY>
93.8982

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18050304848589018637
10863032 1 18271527476976178647
10948715 1 18197783189320361345
11315181 36 17822846598551699616
11578080 2 17058916956689261907
12293681 4 18263647441098258355
12403814 3 17916307319230368002
12422481 6 18125193573821145187
12423570 1 14569214557866317450
12491281 212 18130783400188504340
12532896 13 18263364698398813251
12788726 201 18192167085694088619
13134695 92 17691690408633440111
13140716 1 18122354733350171195
14817 1 14227838888070715887
16945 1 18337691792126950037
18721546 61 18271229595477591927
20602899 9 16271922671176463878
21041028 32 18120946267703472435
21524375 3 18124595284285792309
22182313 1 18059033712683191806
229495 10 14185305972766804061
23419403 2 15337121342869374675
23558518 356 18116154556990082904
23559900 14 16952234655567561132
2748010 2 17975724725905675051
404807 14 14756771218844680134
5104073 3 18338505418669808832
5845 1 11000801758240847193
69090 78 18340768118023683684
7364860 26 17183909069252175385
81228 2 18334868254740860779

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
5.71
3.27
1.75
8.02
0.26
-0.08
-2.24
-0.45
-3.37
-0.22
-0.63
0.7
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.323

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$