45038707
  -OEChem-05102420483D

 54 56  0     1  0  0  0  0  0999 V2000
    0.7085    1.9626   -1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    2.1451   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161    0.8087    0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522    1.7028    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -0.2924   -1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -4.5911   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -2.2661   -0.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.1191    0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1501   -2.2385    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -0.9812    2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.8617    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.1316    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    0.5578    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.4422    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    1.3180   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.0360    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.0392   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    1.5989    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    1.4052   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.7313    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -0.0362   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.4948   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    1.8501    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635    1.1964    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -3.3619   -2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    1.2373   -2.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.5162   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -0.1734    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425    1.1503    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -3.0016    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.5891    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -3.0283    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.3690    2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -1.2832    3.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.4370   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -0.5654    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -2.0547   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    2.5015    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    2.7535    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -2.9997   -2.9654 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -4.3353   -2.2355 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -2.6605   -1.7320 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.1328    1.9032   -3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    0.3766   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    0.9045   -3.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    3.9708   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.6067    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    4.0477   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    0.0264    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -0.1169   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -1.1761    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9564    1.5618    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    1.4183    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233    0.0608    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  ISO  3  40   2  41   2  42   2
M  END
> <PUBCHEM_COMPOUND_CID>
45038707

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
21
8
20
5
15
3
16
18
19
7
2
10
6
4
13
12
11
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.03
14 -0.03
15 0.08
16 -0.15
17 -0.14
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.54
22 0.57
23 -0.15
24 0.09
25 0.06
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.36
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 -0.57
7 -0.73
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 12 13 15 16 19 20 rings
7 11 14 17 18 21 23 24 rings
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02AF3C7300000001

> <PUBCHEM_MMFF94_ENERGY>
134.9769

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 18408881841304517974
11370993 70 18201434805260241910
11488393 25 17975680706796947090
12236239 1 18334853922372093513
12422481 6 17978480093539792210
12788726 201 17687174705329670458
13140716 1 17458904972281527232
133893 2 17912671036750905027
13583140 156 17272003466163513728
14955137 171 17895204280810218449
1813 80 17834394519184417955
18681886 176 18339631330691588600
20691752 17 17897167922720252259
20775438 99 16331558288235336935
21033648 144 18114175393184331445
22149856 69 18270420317351397505
22182313 1 17899973838267126077
23366157 5 18265894649264739419
23419403 2 17613771051318875411
23559900 14 18202283606804467280
23598288 3 18046630285176952626
38695281 34 18341609296164554143
4017518 198 17989489615987487990
404807 14 16908646367989284518
474 4 18259982656872524881
5081480 168 17910957937768766117
5265222 85 18271532009052905828
59755656 215 18268993089857915877
6287921 2 18198617731747120559

> <PUBCHEM_SHAPE_MULTIPOLES>
556.61
8.89
3.95
2
5.7
3.72
-0.16
-6.51
0.5
-2.37
-1.91
-0.56
0.54
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1188.944

> <PUBCHEM_SHAPE_VOLUME>
305.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$