53829163
  -OEChem-04252408153D

 47 46  0     1  0  0  0  0  0999 V2000
    0.4917    1.8887   -0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    2.4080    1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    2.1742    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    0.9292   -1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -2.0908    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -0.7015    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    0.3824   -0.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9183   -2.9716    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -2.8021   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -1.9498   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    1.8004    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    0.2058   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    2.0848    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269    0.7234   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -0.6169    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    1.8319   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915   -1.7570   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    1.5648   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -3.1039    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.8326    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -0.3354    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    0.2878   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -3.9638    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -3.1123    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -2.5183    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -3.8616   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -2.7584   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -2.3825   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -2.9337   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.3815   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -1.4503   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.9380    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    2.5644   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    0.1779   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    1.0494   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -0.6902   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    0.6033   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169    1.0216    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -0.9015   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -0.5059    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    2.7821   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    1.9454    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975   -1.5132    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -1.8445   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -3.3979    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -3.0671    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -3.8777    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53829163

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.15
11 0.06
13 0.66
16 0.06
18 0.66
2 -0.57
3 -0.15
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 4 acceptor
4 14 15 16 17 hydrophobe
4 5 6 7 11 hydrophobe
4 5 8 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03355E2B00000003

> <PUBCHEM_MMFF94_ENERGY>
25.912

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.696

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18262522605889358059
10616163 171 18411140238319812645
117890 22 18410294714052242971
12506688 2 18270114604619064408
12596599 1 18057619667583630067
12596602 18 17059783354983413795
12633257 1 18196657285535399931
13402501 40 18191026900963825227
13533116 47 18272080605310110661
13583140 156 18058721537655204285
14251705 54 18340484452508157023
14251745 187 18259989305159937961
14617045 38 18335431170730078603
15375462 189 18130216061074243524
17093844 170 18118681251958679147
17834074 16 18410011039899380477
20291156 8 17981321197183644940
21673915 165 18267304420686802647
221490 88 18411141311845651014
23379529 103 17983025453097608902
23559900 14 18337665421323898757
3323516 105 18410294709277331793
3737641 26 18338533987832321243
4283 87 18268984461717258079
5309563 4 18048885379726614291
6433294 58 18409165481045531155
9795274 37 18262230024005946435

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
9.07
4.12
1.16
7.99
1.86
0.16
4.38
-0.97
0.04
0.95
-0.6
-0.09
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.012

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$