57094522
  -OEChem-09202621053D

 39 39  0     1  0  0  0  0  0999 V2000
   -4.5116    1.1538    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -0.5869   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    0.2487    0.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0712    1.7014    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    0.2781    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    0.0914   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.5226    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847   -0.7170   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -1.9848    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -0.9568   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -0.2137    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -0.4691    0.4490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6472    0.8710   -1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    0.7047   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.6434    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -0.0281    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.2341    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    2.3088   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    2.3198    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.2592   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.2355   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198   -1.3012   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -2.5456    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -1.9337    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -2.5779    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -1.8280   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -1.3285   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955   -0.1420    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -1.0149    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    0.5851    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -0.5959   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.7470   -2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    1.6156   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.4122   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    1.5589   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -2.0066   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -1.3542    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -2.4781    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    1.8895    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57094522

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
14
20
71
59
34
104
53
17
64
24
56
92
98
21
75
67
83
73
94
47
74
91
45
103
76
97
82
23
86
37
62
54
43
42
99
61
52
48
33
81
102
38
78
95
36
19
58
16
10
15
69
27
29
25
57
13
87
32
7
51
101
72
77
80
50
12
35
70
31
79
60
90
8
3
22
93
9
49
44
88
65
96
40
85
84
11
66
89
100
6
63
26
30
18
55
28
5
4
2
68
46
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
13 -0.3
14 0.28
19 0.15
2 0.14
3 0.14
32 0.15
33 0.15
39 0.4
4 0.14
5 -0.28
6 -0.28
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 15 hydrophobe
3 2 8 9 hydrophobe
5 2 3 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0367317A00000001

> <PUBCHEM_MMFF94_ENERGY>
36.988

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18131633404249368894
12251169 10 18341890839712853471
12382932 28 18272929461712659770
12500047 106 18260542299822239349
12507560 40 18201728366169376379
12633257 1 18408316670874363809
13296908 3 18343591745725639367
13538477 17 15697986461984191678
13675066 3 17846775239229698112
14178342 30 18114465643079693763
14252887 29 18060145331823781046
15501101 241 18259983807517480676
16945 1 18199162097709114564
17844478 74 18113607985006929212
18186145 218 18271813380570359187
19049666 15 18119237377188019965
19422 9 16733273429723198139
200 152 18129082585203533807
20279233 1 18260541221632623287
20281407 28 17821441357085211443
20281475 54 17967249805974057682
20361792 2 16008743654236344287
20645477 70 17417533501648404847
20711985 327 17458624561891742005
21061003 4 18338502115032874796
22112679 90 16009311985520030956
22169311 14 18408603669263178945
2748010 2 17984126077395324484
3286 77 18262512727195227250
81228 2 17096356255528775013

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.2
1.71
1.3
4.2
0.2
-0.62
0.18
2.8
0.13
0.3
-0.22
-0.11
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.073

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$