11048432
  -OEChem-05032421593D

 36 39  0     1  0  0  0  0  0999 V2000
    0.3917   -0.8783    3.4286 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.8766    1.2121 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3758    1.1090    3.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    1.3075    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    1.2856   -1.9038 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7264   -1.7269   -1.7653 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.5781   -2.5142 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7288   -3.1486   -1.9558 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2310    1.3498    0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -1.6228    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.5175   -0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -2.9333   -0.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.0200    1.5427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    0.1277    1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    1.3559   -0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -1.5057   -0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.3326   -0.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.3106   -0.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.0886    2.8986 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9559    0.1909    1.0485 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5283    1.3286   -0.7246 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3857   -1.6267   -0.5886 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2759    2.5678   -1.4640 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5225   -2.5567   -1.2277 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6439    1.2453    0.8381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5251   -1.2186    0.9515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8979    1.2993    0.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0160   -1.1515    0.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2605    0.7266   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -0.8744   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    2.1591    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -2.1094    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    2.2013    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.9864    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    1.0015   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -1.2132   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 12 24  2  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  1  0  0  0  0
 17 27  1  0  0  0  0
 17 29  1  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  0  0  0  0
 18 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  CHG  8   1  -1   2  -1   5  -1   6  -1   7  -1   8  -1  19   1  20   1
M  CHG  4  21   1  22   1  23   1  24   1
M  END
> <PUBCHEM_COMPOUND_CID>
11048432

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.52
10 -0.52
11 -0.52
12 -0.52
13 -0.53
14 -0.53
15 -0.53
16 -0.53
17 -0.53
18 -0.53
19 1.03
2 -0.52
20 1.03
21 1.03
22 1.03
23 1.03
24 1.03
25 0.54
26 0.54
27 0.54
28 0.54
29 0.54
3 -0.52
30 0.54
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 15 17 25 27 29 rings
5 16 18 26 28 30 rings
6 13 14 25 26 27 28 rings
7 13 15 16 25 26 29 30 rings
7 14 17 18 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00A895F000000001

> <PUBCHEM_MMFF94_ENERGY>
163.0954

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18270137771619560675
10948715 1 18193579932397820252
11578080 2 17915721257947111841
12423570 1 7888311775388705257
144361 1 18265027211572164380
16945 1 17987255475870553664
18981168 100 17773007921447725305
20691752 17 17387441032437885481
22112679 90 18119226592482811841
22344851 262 18049466994789641645
23419403 2 17192079553022241615
2748010 2 18263926523202925668
5845 1 14372710067272518724

> <PUBCHEM_SHAPE_MULTIPOLES>
487.18
3.97
3.19
2.75
0.15
0.01
-1.99
-0.24
0.14
1.21
2.24
-0.55
0.26
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.026

> <PUBCHEM_SHAPE_VOLUME>
252.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$