5364495
  -OEChem-10091912283D

 47 46  0     0  0  0  0  0  0999 V2000
    8.2641   -0.1677    1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.2004   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    0.8752    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    0.2834    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    0.8877   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -0.3345   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    1.5156   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -0.2486    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.4601   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -0.9240   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    2.1063   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0197   -0.0235    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -0.8349    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    1.4450    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098   -2.3314    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1121   -0.7748    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -3.1344   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -0.8518   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    0.6711   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    1.9118    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    0.3737    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -0.2327    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    1.3328    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.1436   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.4307   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914    0.1655   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -1.3880   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    1.0032    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    2.5606    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956   -0.6924    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    0.8091    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    0.4236   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    1.9868   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -1.9963   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357   -0.5015   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    3.1733   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -0.1962    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.3694    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9378   -0.5054    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -0.6542   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    1.9897    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076   -2.5224    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -2.6748    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723   -1.2640   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -2.8372   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4142   -2.9898   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -4.2020   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  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 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364495

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 -0.29
12 0.14
14 -0.29
16 0.45
36 0.15
41 0.15
44 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 17 hydrophobe
4 12 13 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051DB0F00000001

> <PUBCHEM_MMFF94_ENERGY>
1.518

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18408888417306214465
12091667 2 16588312644091353653
12838863 1 18057880446110727607
13964095 4 8430312442056540108
14251732 16 18411983593734977156
14251752 14 8502371114263206188
14251764 18 17748832912982053780
14344974 204 18129946796663864583
14671636 106 18338800121433731366
14729087 3 10015577286182148574
15716309 27 18260835890511704677
17093844 174 18272650104740817249
17780758 139 17988648476348017057
195137 175 12463565197658850890
20621476 66 9799700302935327703
21054139 6 18040999535680532186
21095123 145 17917992815237722998
21623969 137 17560808705795652430
23389318 12 17822295734182621166
23402539 116 16660369151813694829
270888 7 9510924548048012615
397830 11 18201429333377163024
445580 167 17749398104607944732
445580 37 9295287257301630358
59682541 35 17989200465544645704
5969126 39 16515399651265146765
9953998 17 18131355198549879265

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
25.83
2.42
0.95
37.91
1.49
-0.07
15.86
-4.85
-7.57
0.28
0.05
-0.03
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.377

> <PUBCHEM_SHAPE_VOLUME>
219

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$