169371
  -OEChem-04252412453D

 52 54  0     1  0  0  0  0  0999 V2000
    7.8630    2.0965   -1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    1.4656    2.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    1.7765   -2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641   -3.5822   -0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -2.6223    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.9110   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.0053    0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    0.3860    0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094   -2.1221   -0.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6206   -1.3250   -0.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032    0.9681   -0.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028    2.4380    0.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7612   -0.5196   -1.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    1.1239   -0.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8969   -0.1305    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7853   -1.3406   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    1.1029    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.8154    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710    1.6765   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2765    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -0.3952    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    0.4275    1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.9340   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    0.1580    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.6645   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5497   -2.5556   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.6453    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    0.1470    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -1.8848    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3881   -1.1133   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555    1.1408    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4660   -0.2775   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081    1.9161    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -0.4295    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594    0.1221    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -1.6326   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739   -1.0750   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.5311   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    0.3881    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -1.3079    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    0.3258    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    1.2634   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    0.1129   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -0.1398    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    0.7672   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -2.7353    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    2.4691   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730   -4.3659   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174    3.1534    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    2.5175    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4306    0.2366   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0039   -1.4463   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 26  1  0  0  0  0
  4 48  1  0  0  0  0
  5 26  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 43  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  2  0  0  0  0
 10 30  1  0  0  0  0
 10 32  2  0  0  0  0
 11 31  2  0  0  0  0
 11 32  1  0  0  0  0
 12 31  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 32  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 26  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169371

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
25
35
48
26
46
36
52
31
21
9
13
47
33
19
56
12
50
6
20
24
28
5
29
51
53
55
38
15
10
42
45
54
30
14
49
16
39
41
32
4
34
40
43
23
17
11
8
22
2
18
37
44
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.65
10 -0.62
11 -0.62
12 -0.9
13 -0.9
14 0.36
16 0.06
17 0.54
18 0.09
19 0.66
2 -0.57
20 0.1
21 0.51
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.66
27 0.17
28 0.31
29 0.16
3 -0.57
30 0.62
31 0.41
32 0.72
38 0.37
4 -0.65
41 0.15
42 0.15
43 0.4
44 0.15
45 0.15
46 0.15
47 0.5
48 0.5
49 0.4
5 -0.57
50 0.4
51 0.4
52 0.4
6 -0.73
7 -0.87
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 acceptor
3 1 3 19 anion
3 4 5 26 anion
4 10 11 13 32 cation
6 10 11 28 30 31 32 rings
6 18 20 22 23 24 25 rings
6 8 9 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0002959B00000001

> <PUBCHEM_MMFF94_ENERGY>
101.1415

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.434

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18272090461532535558
10319688 67 14261341445434694358
11135609 127 18264490767023509156
11315181 36 18040435534420050233
11719270 70 17703792505313271302
12082328 90 18333733546383712103
12089408 11 18412263943983890905
12522641 33 18113906009758474244
13008946 282 15482090783182706090
13692114 37 14764624239979753644
15183329 4 18343869921845635777
15461852 350 18336545023749671103
15475509 8 17748831800132038252
1577012 14 16733255846369591195
1754908 1 11671781585334171791
17852330 31 10087638145208144924
195137 175 17967816076428043237
19841028 212 18341612552689274666
20105231 36 18341332293335885019
3711267 37 14923947834004095350
474113 269 17917149408130950462
59682541 35 11887952172693351599
6081469 158 18413666907630167005
6438161 24 18131346398040875850

> <PUBCHEM_SHAPE_MULTIPOLES>
589.35
32.86
2.48
1.48
16.57
1.7
0.02
8.08
-12.22
-5.31
-0.55
-1.86
-0.53
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1266.016

> <PUBCHEM_SHAPE_VOLUME>
319.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$