90471631
  -OEChem-09042103163D

 44 44  0     0  0  0  0  0  0999 V2000
    6.8310   -0.7089    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.4423   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9226    0.3341   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.4392   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574   -0.5592   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -0.3460   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717    0.1616    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    0.5451   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7085   -0.7300   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -0.2186   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0394   -0.0918    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -0.4008    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -1.1574   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.2870    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2691    1.1534    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    0.8893   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045    1.2109   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311    0.2081    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.8279   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -1.3087    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    1.1894   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.7350    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    0.8416    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    1.2945   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -1.4244    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2053   -0.9524   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -1.1901    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -0.7691   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217    0.5376    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    1.0357   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    1.3871   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    0.9722    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7391   -1.1064   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6041   -1.6062    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -0.6242   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9048   -0.7326    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700    0.0053    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.9909    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -1.5980   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2858    1.4889    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4706    1.8609    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    1.4473   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1152    2.0662   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6911    0.0119    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90471631

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
47
34
21
23
54
27
36
80
46
87
48
17
24
85
15
7
6
45
65
16
60
57
31
78
28
67
49
89
79
40
8
12
95
19
41
11
96
97
90
51
74
25
53
18
61
77
62
55
4
71
3
26
91
98
93
64
42
56
70
38
50
94
9
88
68
37
75
39
81
35
33
44
20
66
83
52
59
32
1
86
82
58
73
10
14
13
29
84
5
92
69
43
63
30
72
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 -0.29
11 -0.29
12 -0.29
13 0.32
14 -0.04
15 -0.3
16 -0.15
17 -0.15
18 -0.01
35 0.15
36 0.15
37 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 15 hydrophobe
5 1 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
05647CCF00000002

> <PUBCHEM_MMFF94_ENERGY>
1.8564

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 12540963080285400272
106641 1 18411698807047908710
11315181 36 17489592269214659083
11638347 137 17022617555662164050
13885169 127 16732978700967886533
14150022 121 18131073685098766257
14251764 18 18341895190862695565
14251764 46 18410856568229724167
14428016 248 18131357427042313593
14617042 71 18271243954166082344
15461852 350 15410888579548363141
155225 1 17775281708465426712
15716309 27 18335417971647017463
16120349 18 18335137639179333876
1754911 235 12607404369819450977
18335252 114 12463564080207978163
20621476 8 10663822966587971451
22224240 67 18334857225043694755
232437 2 18114180830449124834
23521765 1 18413951689631202535
246663 6 14345796046166023415
28498 318 9223237347044422160
33684 2 18410573985156738883
5283156 175 12468352453336002748
5758199 1 17489590060747173471
59682541 35 18343866641223974379
67123 10 18410574002336595077
8209 1 10807935968493844607

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
33.54
1.03
0.79
32.09
0.09
-0.03
5.4
-7.12
-0.3
-0.02
-0.46
0.02
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.352

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$