56642872
  -OEChem-04262404343D

 33 35  0     0  0  0  0  0  0999 V2000
   -3.0243    0.2014    0.0049 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -4.0302    0.0949 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.2004    1.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.0148   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.4660    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -0.1781   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.5224   -0.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    2.6810    0.2645 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.8691    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    0.7631   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.2089    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -1.0677    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.5860    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    1.3684   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    2.1007   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.3387    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -1.2506    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -1.8857   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.9762    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -2.2515    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -2.8865   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -3.0695    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.6594    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    1.2866   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    2.6043   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -1.4313    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325    0.0340    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -0.6215    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.7554   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    3.7973    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    1.7770   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -2.3921    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -3.5222   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642872

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.45
10 0.08
11 0.09
12 -0.01
13 -0.15
14 -0.15
15 -0.15
16 0.56
17 -0.15
18 -0.15
19 0.3
2 -0.19
20 -0.15
21 -0.15
22 0.19
23 0.15
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.36
30 0.06
31 0.42
32 0.15
33 0.15
4 -0.36
5 -0.65
6 -0.65
7 -0.58
8 -0.43
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03604D3800000001

> <PUBCHEM_MMFF94_ENERGY>
48.666

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.849

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18336826368917254168
12035759 4 18127665276139811375
12156800 1 12813757103430277274
12422481 6 17832140528820718186
12553582 1 17474113575239098466
12592029 89 18409168831589150163
12633257 1 18128232653935613288
128993 33 17538578994379690994
13140716 1 18339646771103941513
14081887 123 18197485441171996240
1420 336 18122903393652096827
14251740 79 17911271371966612262
14251757 5 18120681238420139998
16752209 62 18408600340463506117
16945 1 18342452634172521992
19591789 44 18050282867584934903
20600515 1 18200886165869390624
20645476 183 17603871168823064945
20691752 17 17317342609249088153
20905425 154 18125161528616357999
23184049 29 17834953457421586870
23419403 2 15164227245554137001
465052 167 17750818699516749745
484985 159 15741531554808459736
539174 4 17841736027015558025
70251023 43 17045441509884073238
81228 2 17691404535341219147
90525 40 18260272918914745781
9925002 15 17912889904148117199

> <PUBCHEM_SHAPE_MULTIPOLES>
415.89
5.29
4.08
1.4
1.18
2
0.1
-0.41
0.21
-1.1
-0.07
0.2
-0.04
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.77

> <PUBCHEM_SHAPE_VOLUME>
233

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$