3085213
  -OEChem-09042105553D

 38 38  0     0  0  0  0  0  0999 V2000
    1.3485    0.5337    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -1.6713   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    1.4595   -1.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -0.3810    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    1.0355    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -1.2929   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -0.3236    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    1.0648   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    0.5138    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    0.4996   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.5923   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -0.5997   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.6135    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    0.4915   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.6062    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.0768    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -2.7034    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -1.1770    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -0.8207    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    1.6916    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    1.4836   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806   -2.2937   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -0.8962   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -1.4056   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817   -1.3246    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    0.0961    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    0.2980    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -1.4654   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    2.4743    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908    1.5144   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113   -0.0580   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    2.4685    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    0.4571    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -3.1339    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -2.3161    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -3.4887   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -1.5282    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872   -1.7435   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3085213

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.14
11 0.08
12 -0.15
13 -0.15
14 0.28
15 -0.15
16 -0.29
17 0.28
18 -0.3
2 -0.36
28 0.15
29 0.15
3 -0.57
32 0.15
33 0.15
37 0.15
38 0.15
5 0.06
8 0.66
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002F139D00000002

> <PUBCHEM_MMFF94_ENERGY>
50.0733

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272358815257303423
10366900 7 14923941249882799421
10922049 32 18260829310679790651
12011746 2 11169909480960130875
12236239 1 18259701190448968296
12592029 89 18261393317089743450
12715332 25 18201998871652082615
12916748 109 18413672400671591232
13140716 1 18056475278206269745
13533116 47 17918273126505389666
13675066 3 18413384349867919665
13690532 89 18335420157964667080
13862211 1 18341608248413904503
14115302 16 18337394936761790596
15196674 1 18270963419269198574
15536298 74 18059574616801584342
17834072 33 11530772517459193545
17862501 102 18410291402147213121
19591789 44 18267866262776441207
19784866 9 18411982434230476851
200 152 18260828202678442073
20645476 183 18044107958136465812
21150785 3 17967824868336439484
21267235 1 18341619196332878286
21682296 61 18128546972010654327
23402539 116 17917418831017907165
23559900 14 18130217272787745144
296302 2 14692568831811022924
42630746 31 18343303651888016047
43471831 8 18266175041735481930
465052 167 17749395879202935819
474229 33 18410574007069802163
59755656 215 18340206284872659399
69090 78 17775558741427386734
9709674 26 18201719583283250094

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
10.86
1.95
0.95
1.97
0.8
-0.09
2.17
1.83
-0.15
0.05
-0.36
-0.07
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.405

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$