71386556
  -OEChem-05092415283D

 48 48  0     1  0  0  0  0  0999 V2000
   -3.1837    2.9046    0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    1.2264   -0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.8444   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    0.3589    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.0629    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    1.1046   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    0.5240   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    0.6944    0.4657 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2188   -0.2367    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5707    0.2077   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -0.7636    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7594   -0.5347    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    1.6066   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -1.4913    1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -1.3710   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769   -0.0486   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -2.8264    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -2.7059   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -3.4337   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    3.8777   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    1.9135   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.7272   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -0.7146    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    0.4768    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.0086    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.1972    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    1.0425   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    2.1708    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    0.3707   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    1.5989   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    0.8386    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -1.3107    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266   -0.1001    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5701    0.0582   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    1.2848   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575   -1.6109    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700   -0.3874    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -1.0294    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.8363   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091   -0.2100   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2218    1.0191   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9139   -0.5919    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -3.3929    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -3.1778   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -4.4728   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    4.8653    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    3.6975    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465    3.8547   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  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 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71386556

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
10
98
112
90
54
96
16
48
50
85
22
37
33
95
20
5
105
77
7
102
15
83
38
34
76
3
53
59
57
106
82
78
30
94
60
100
21
39
88
31
107
69
8
68
66
24
111
18
2
13
49
62
75
27
32
89
29
47
87
79
109
35
71
44
23
81
11
36
25
6
58
70
41
101
61
97
19
80
42
103
40
45
63
73
9
17
93
51
72
67
4
46
84
92
26
99
55
110
52
56
74
86
113
43
12
28
104
14
65
91
108

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 -0.14
13 0.66
14 -0.15
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
38 0.15
39 0.15
43 0.15
44 0.15
45 0.15
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 hydrophobe
1 2 acceptor
6 11 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
044145BC00000001

> <PUBCHEM_MMFF94_ENERGY>
27.2618

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122344838189184763
11315181 36 18260268564281936388
11545043 162 18201715180878215104
11809386 21 18334289894445138994
12091667 2 17988922267512131900
12616971 3 16950574268265781164
13288520 33 18336266829252294226
13583140 156 17846775222071031692
14844126 61 18411419548649246259
15042514 8 18337957900322585891
17093844 174 18342733014644449584
17492 89 18192993952829783756
17780758 139 18409165523952408596
17844677 252 18340209686988079816
18927931 339 18412547647426357086
21426921 1 18410575106491453793
21709351 56 18113615712170033604
220451 1 17967812709653185520
23081809 10 17894634764932885124
23402539 116 18040435495332704316
23559900 14 18270389598585376608
397830 11 17845361315222632280
4073 2 18409170987842249706
4409770 3 18411979166208705413
44802255 64 17458897142402795495
4938544 92 18410291389615927796
531348 171 18410856534413662290
5364581 5 18127395955768087496
559249 180 18335417963104354151
58260988 114 16733848474679098433
6327066 14 18118116970961931605
77188 2 17977948218233542509

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
18.84
3.67
0.93
62.26
0.67
-0.02
-1.36
0.05
-10.35
-0.29
-0.72
-0.48
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.397

> <PUBCHEM_SHAPE_VOLUME>
240

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$