16324
  -OEChem-10241503243D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.7005   -0.2955   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    1.6155    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    0.1521    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -0.5614   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -0.8320    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    0.4048   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.4879   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -0.4211   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -0.5504    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    0.8728   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    0.7257    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936   -1.2796    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -1.0978   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -0.2995    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -1.5426    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -1.3977   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    1.0362    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    1.2065   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -1.0054   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859   -1.2278    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721    0.0109    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16324

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
19 0.15
2 -0.57
20 0.15
21 0.15
4 0.06
6 0.66
7 0.42
8 -0.29
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00003FC400000001

> <PUBCHEM_MMFF94_ENERGY>
2.7677

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131913766882264982
11062470 55 12823297900916256623
12032990 46 18410577262480692286
12932764 1 16845278419838591100
14252887 29 18131078112492057926
14325111 11 18408884031495187180
177051 138 18335701603240597034
18342897 14 18342179955642008225
20871998 22 18129953260572787222
21119208 17 14923663077566945899
21293036 1 13190341274852403883
22485316 2 18334851718874210451

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.56
1.05
0.65
0.33
0.28
-0.01
-2.72
-0.7
-0.23
-0.04
0.17
-0.03
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.241

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
