5084146
  -OEChem-05052420523D

 33 33  0     0  0  0  0  0  0999 V2000
    1.7852   -0.2568   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312    1.6069   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -0.4882    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    0.2650    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -0.3119   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    0.2517   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.8007   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -0.7146   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    0.8681    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    0.4167   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -1.7667    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    0.4970   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.6864    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963   -0.5547    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    2.6746    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.3043    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    1.2896    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098    0.2688   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -1.3527   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108    0.8087   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238   -0.7783   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.8460   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -0.2475   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    1.9105    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553    0.3165    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    0.8468    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    1.2388   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -2.6518    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -2.5088    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.3427    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    3.4686    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    3.0766    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    2.3383    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5084146

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.08
15 0.28
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
5 0.28
7 0.42
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 9 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
004D93F200000001

> <PUBCHEM_MMFF94_ENERGY>
37.964

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17346026875148239862
10912923 1 17312824914055659796
11315181 36 17822008748646688132
12251169 10 18186805811262867302
12507557 5 18334011709329013380
12507560 40 18411704249209686694
12596602 18 17240766232890262040
13214271 11 18412542115270700452
13675066 3 18413671327393978038
14123255 352 18273210868381545056
15042514 8 18117288153816307107
15209294 21 18187081728694159082
1813 80 15647337403781597654
18186145 218 15913315893105092778
193927 3 13262675890677020674
200 152 13695862653749966886
20281389 69 18202559610472780696
20374829 77 9295287222946978564
20432913 95 15285352912676814890
20510252 161 18339370673579103731
20645477 56 17989489653786994422
20645477 70 16701752562159890854
20871999 31 11600001029513656357
21065199 12 18408888417142502298
21401589 2 18199475372381644513
21650355 55 18190468353515470947
23402539 116 18335979852865803767
23402655 69 13326587232749920522
23403322 49 8214146261360244340
23500284 214 18340209583349442117
27216 239 18342455962803454645
2748010 2 17827099320227902279
5104073 3 18261678047736034850
57265010 4 18113617906492087786
90127 26 18343587361128214206
90316 7 17313384491626642397

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
11.7
1.87
1
21.07
0.95
-0.01
4.7
3.97
-2.63
0.28
0.09
-0.07
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.421

> <PUBCHEM_SHAPE_VOLUME>
173.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$