5426506
  -OEChem-04262414503D

 31 32  0     0  0  0  0  0  0999 V2000
    4.6782    0.3044   -0.6520 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -0.7067   -1.9089 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.0399   -0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    3.4677    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.4335   -0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    1.8403   -0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    1.2307    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -0.1859   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -1.8105   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.5481   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    2.2967    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    1.5627    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    0.6319    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -2.5305    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.4044   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -0.0027    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.4782   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -0.8853    1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -1.1231    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -3.0905    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -2.3241   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -1.8431   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.5886    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    2.5417   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -2.6102    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    0.9006   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    0.1740    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -1.3876    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867   -1.8104    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -3.6040    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -3.0567    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5426506

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.38
10 0.5
11 0.62
12 -0.18
13 0.03
14 -0.29
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 -0.3
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
6 13 15 16 17 18 19 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0052CD4A00000001

> <PUBCHEM_MMFF94_ENERGY>
55.978

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18188501283820042921
11796584 16 17168136828307398514
12236239 1 17417541310415750585
12363563 72 18337957761945174706
12553582 1 18269006288218842686
13083527 12 18265037060633872058
13134695 92 18410290302572353492
13140716 1 18052541268246019528
13544653 18 18335707100471460982
13862211 1 18413672409741528422
14576447 43 18343295998292984174
14848160 33 18409169891665571291
15375462 189 18272660051272657888
16945 1 18340211889667947216
18222031 100 18059287678246717198
200 152 18202284736254031693
20645477 70 18264204880117593129
21033650 10 15357978893611509975
21452121 199 18337100151971411280
2255824 54 18199194064665895708
23184049 29 18121506743787080834
2334 1 18340215076723487424
23526113 38 18186793660726449377
23557571 272 17167862006641054869
23559900 14 17749388152651670062
23596394 208 18187362129602095814
2748010 2 18269557130986419868
58807428 26 18055054726495343832
59682541 52 18265591304831042503
77492 1 17346048882455455337
81228 2 17620765981043648688

> <PUBCHEM_SHAPE_MULTIPOLES>
386.47
8.78
2.95
1.2
2.07
0.33
0.06
-4.63
1.25
-3.57
-0.79
1.3
-0.35
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.23

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$