5360241
  -OEChem-04252410353D

 46 50  0     1  0  0  0  0  0999 V2000
   -1.6683    0.8418   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    1.7202   -0.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    2.1639    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -0.9767   -0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -1.0260   -0.4042 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6279    0.5242   -0.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7352    0.9135    0.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3991   -0.4244    0.7803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4371    1.5802   -1.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2628   -0.1524   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.4550   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.8049    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    2.6321    0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3826   -1.3753    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    3.0333    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.3317   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.3965    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -0.2808   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -2.1594   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -2.2509    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -1.1241   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -2.1252    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -0.1357    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -0.1709    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    2.1196   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.5866   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -0.5182   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    2.1598    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    1.2616    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    3.5226   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.0215    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -2.3962    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    3.6668    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    3.6368    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -2.2144   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.5916   -2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    2.3244   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -2.4174   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -3.0538    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.9099    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -3.0118    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    2.0499    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -2.8049    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    0.9097   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -0.4325    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -0.2414   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360241

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
11 -0.14
13 0.28
14 0.14
16 0.27
17 -0.14
18 0.08
19 0.27
2 -0.68
20 -0.15
21 0.08
22 -0.15
23 0.28
3 -0.68
37 0.4
4 -0.36
41 0.15
42 0.4
43 0.15
5 -0.81
6 0.14
7 0.28
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
5 1 6 9 11 18 rings
6 11 17 18 20 21 22 rings
6 5 6 7 8 10 16 rings
6 6 7 8 11 14 17 rings
6 6 7 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0051CA7100000001

> <PUBCHEM_MMFF94_ENERGY>
103.2424

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.961

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18190743029458225083
10863032 1 18265899231609170298
10948715 1 17692526036842971280
1100329 8 17183614404394086059
116883 192 18200320917812326404
12423570 1 9365349362278601644
12633257 1 17973414853549271345
12788726 201 18267884795174772964
13134695 92 18272085045451648709
13140716 1 17469020182229089691
13464514 151 18193846057135119209
14115302 16 17894918433562049143
14223421 5 18266453389970518361
144361 1 10482627212368462006
14787075 74 18262508321086217530
14817 1 16312458731746308188
15001771 113 18335700481979611808
15209289 33 18264211313751814355
16752209 62 18114739318242612559
16945 1 17970332733694019422
19049666 15 18119253002553381883
19591789 44 17114671713738659107
20510252 161 18263919956187048826
20600515 1 17895743123138242956
20691752 17 17168973638529682163
20905425 154 18264766751859967982
21501502 16 18341624685121916564
2334 1 18335408093454228157
23419403 2 18194654095265954236
23557571 272 18199472069789046694
23559900 14 18187931741951659036
238 59 17333357408519308895
2748010 2 17825383239715903275
5845 1 13795803368551726916
7364860 26 18051695743651155219
81228 2 18196672708214145176

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
5.26
3
1.49
2.97
1.42
0.17
-2.82
0.67
-0.32
-1.03
-0.43
-0.07
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.953

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$