162640924
  -OEChem-06142410183D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.5056   -0.1591   -0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -1.5072    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.6007    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.4041    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773   -0.3231    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.5057   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -0.8182   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    1.4369    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.0251   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.0077   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    1.2474    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    0.5681    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.1803    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815   -0.7925    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    0.2995   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.6408   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    2.3972    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -1.9617   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    2.0861    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.7224    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    1.5423   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911   -1.3357    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  3  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162640924

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 0.48
13 -0.2
14 -0.18
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
22 0.18
3 -0.01
4 0.03
5 0.54
6 -0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
09B1B41C00000001

> <PUBCHEM_MMFF94_ENERGY>
89.8944

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18343576352705203944
10354089 29 17632306679001844595
11062470 55 12175621784692333437
11987891 38 18113618979991338187
12032990 46 18408322159657775876
12670543 26 11097841969816239082
13675066 3 18272082786203840312
13690532 89 18409165506603805561
13760787 5 18411129255735080620
13862211 1 18343858927156742639
14252887 29 17917439700137235439
14943859 89 13686297976482925645
15375462 189 18411128130432712186
16945 1 17988352711524437068
17862501 102 18131066061098291615
17959699 21 10952054450593865035
18186145 218 17775276188393032244
18522853 276 18060422417486190761
18522853 295 18272650134715300398
19026448 4 17022894640659967604
20281475 54 18338229461549699246
20645477 70 17968093088949434258
20724930 31 18187086169737763977
20828058 21 16443060586698254007
20828058 44 17846497067199168415
21267235 1 18411705348942801854
21637258 2 17095793361240967330
23402539 116 18040148518576675813
23463225 33 18411976928182617054
23559900 14 11169921576452965796
2916195 48 13830128386916088499
33382 64 17385725768544433035
4047638 21 13398631658180449622
42 15 18408886226471362771
449060 50 16343703231312894693
465052 167 18408328799682763067
4990 188 14418131798917341978
5104073 3 18340200787230215912
522135 26 18260830406196878036
53655031 270 18131351886386334241
5374978 207 18201996634169137968
537710 114 18413111671179481604
57483677 66 18186237342561430635

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.22
1.26
0.8
8.63
0.03
0.02
-2.58
-2.25
-0.46
-0.09
-0.18
-0.09
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.898

> <PUBCHEM_SHAPE_VOLUME>
153.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
