16746438
  -OEChem-04182420583D

 69 73  0     1  0  0  0  0  0999 V2000
    1.0071   -2.3557    1.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    1.0356    1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -1.8479   -2.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -1.3854   -1.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    5.4496   -1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    2.4139    2.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.8705    1.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -4.3139    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.5141    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -4.8786    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050   -3.8082    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.0553   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4478   -0.5348    1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -1.9990    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -0.4043   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    1.4239   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.1518    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -1.2843   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.1456   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.9869   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    2.2137    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.0326   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -1.5978   -1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    0.4766    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    3.3396   -1.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    3.5666    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.3153    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    0.2943    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    4.1295   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.6415    2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -2.7377   -3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -0.7198    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    1.1340   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -2.2965   -2.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3208   -0.8943    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.9595   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475   -0.0547    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    6.1988    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -4.6494    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -4.5608    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -2.1710   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -1.7311    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -5.8620    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -4.9673   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   -3.8551    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013   -3.9155    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -0.5769   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -0.3285    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -0.0229    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    1.3855   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.8361    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -2.2806   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    3.7721   -2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    4.1232    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    1.8066    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -3.0894   -3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -2.2254   -4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -3.6269   -2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918   -1.3839    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.9281   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -1.8719   -3.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -3.2784   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146   -2.4595   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268   -1.6845    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9636    1.6127   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1194   -0.1908    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    6.2381    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    5.8288    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    7.2271   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5 29  1  0  0  0  0
  5 38  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 50  1  0  0  0  0
 21 26  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 35  1  0  0  0  0
 32 59  1  0  0  0  0
 33 36  2  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 37  2  0  0  0  0
 35 64  1  0  0  0  0
 36 37  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746438

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
46
59
26
13
36
7
9
33
32
11
24
47
20
57
18
15
28
48
16
35
17
5
52
55
27
49
39
56
31
62
8
51
44
12
42
54
19
34
60
14
22
45
61
58
41
40
30
53
50
10
43
3
21
4
25
38
6
37
23
29
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
12 0.29
13 0.06
14 0.57
15 -0.14
16 -0.14
17 0.08
18 0.08
19 0.03
2 -0.23
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.06
25 -0.15
26 -0.15
27 -0.14
28 0.03
29 0.08
3 -0.36
30 0.71
31 0.28
32 -0.15
33 -0.15
34 0.28
35 -0.15
36 -0.15
37 -0.15
38 0.28
4 -0.36
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
59 0.15
6 -0.57
60 0.15
64 0.15
65 0.15
66 0.15
7 -0.66
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 7 8 9 10 11 rings
6 15 17 18 19 22 23 rings
6 16 20 21 25 26 29 rings
6 2 17 19 24 27 30 rings
6 28 32 33 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00FF87C600000002

> <PUBCHEM_MMFF94_ENERGY>
157.1283

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17688884450886376739
11093857 51 17203063910332657623
11115154 58 17680149577953303105
11421498 54 17764012967261491431
11445158 3 18340478989547121311
12166972 35 18339637829013601793
12633257 1 15070301782326257845
12660671 118 18341060653037151980
131258 43 18196953080234151966
13540713 5 18058435660231313055
13583140 156 18187078404764025047
13726171 33 17557160685592770001
14068700 675 18266454304714261139
14955137 171 18264489477335555034
15219462 58 17897477010352789697
1813 80 18194689163853436230
19302320 297 18124044425732011585
19319366 153 18196656404523739993
21304303 282 17619624022729060788
21756936 100 17759528068243506652
21814621 53 17749398044937461937
23559900 14 18259983743641474459
244849 19 17459449135741449599
27425 322 17977110389661541140
394222 165 18339923839227824592
4144715 1 17968100794379317097
4409770 3 17183054748997104688
5912855 24 18196086879698789535
6086070 43 18190177876492802589
6695519 79 17760399929134056817
6697151 62 17972571361059532671
6823239 73 15213315105115811335
9981440 41 17409942748955534220

> <PUBCHEM_SHAPE_MULTIPOLES>
741.83
11.85
6.83
2.46
19.09
6.17
1.13
-3.26
-2.78
-16.56
0.36
0.24
-1.08
-3.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1625.579

> <PUBCHEM_SHAPE_VOLUME>
402.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$