71199197
  -OEChem-04262413173D

 36 36  0     0  0  0  0  0  0999 V2000
    2.9328   -0.2908   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -1.2540   -0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    1.4482   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    0.9934   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    2.9750    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    0.8809    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453   -0.5206   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.1306   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.4164   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.9874   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -2.4159    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1311   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.6675    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -2.2728    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -2.9870    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    3.1795    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314    1.0652   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.4039   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    1.3905    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    3.3957   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    3.2881    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    3.4106    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.2125    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333    1.2313    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    1.1965    2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    0.5629   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -2.9855    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.5395   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    1.4477    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    1.2106    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    1.3619   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -2.7226    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -3.9873    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    3.6571   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    3.5033    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    3.5377    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71199197

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
128
32
27
118
5
50
67
123
89
7
65
91
51
95
121
34
130
122
23
68
109
97
85
25
129
124
61
13
20
63
101
117
30
77
79
26
58
103
131
126
14
82
94
78
110
73
127
132
4
125
52
38
111
54
47
104
115
3
74
22
92
11
75
35
69
28
107
98
120
9
90
70
46
40
2
84
12
45
56
96
19
60
88
72
116
55
29
53
39
76
48
99
6
114
86
105
15
108
17
10
59
37
102
16
42
21
33
66
43
18
81
49
71
112
57
64
24
119
106
83
41
113
80
31
93
62
36
44
87
100
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.08
11 -0.15
12 0.28
14 -0.15
15 -0.15
2 -0.57
26 0.15
27 0.15
32 0.15
33 0.15
4 0.06
7 0.42
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe
6 8 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043E69DD00000001

> <PUBCHEM_MMFF94_ENERGY>
38.335

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17968656021659429416
12173636 292 18193836166220867942
122479 349 18340487889062236092
12293681 160 17760337265535476471
12346645 44 18409727382694246063
12390115 104 18268167511508159104
13140716 1 18262234421894058818
13464514 151 18341057345959689238
13965767 371 18040986307397778700
14123255 52 18410293601197050264
14251764 75 18270975548268535865
14787075 74 18272091651622955489
15534591 1 18343301504393669126
1741750 31 18338234989652410066
18186145 218 18271249326425441998
19765921 60 18343018895555960050
201361 129 18337391522004366234
20398071 114 18126555945632020048
20510252 161 18049724315202959442
20621476 13 18047741612001758213
20671657 1 18266743471803097567
21041028 32 17181931051965769538
21401589 2 18199188567176296832
21524375 3 18339353171434755422
21665062 11 17762343509114544105
21864079 5 18411134706069905181
22182937 141 18196943377238009024
22854114 111 18191308178287293151
23558518 356 18261397809704954742
27216 239 18261959660135763857
3071541 12 18338232657490982262
474 4 18409442557663981176
49207404 50 18114762442330547785
526903 126 18341894142400415841
57003041 12 18408890654619802267
59124914 9 18411139091811984144
5939293 188 17834954174628267542
633830 44 18342174462362915350
7364860 26 18194964041649532470
7808743 9 18193278718289981152
8199 26 18412262852371380588
84936 182 18341887472616697264
9981440 41 18265604554304139930

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.86
3.89
0.87
1.09
0.62
0.13
9.11
0.97
1.74
0.72
-0.5
-0.03
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.075

> <PUBCHEM_SHAPE_VOLUME>
187.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$