44152604
 OpenBabel05082101323D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.8210    1.4998   -0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -0.6756   -1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.2113   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -1.6135    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -0.4845    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.1604   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    1.8733   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    1.9097    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    0.5617    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -0.5333    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.5500   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -1.9368   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    0.2755   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -2.3212    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -2.0566    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -0.1677    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -0.5060    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    2.9071   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    1.3345   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    2.2845    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    2.6049    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.5060    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.4515    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.3193   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.1582   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -2.2754    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -1.9283   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -2.6712   -0.6484 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  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44152604

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.29
11 0.14
13 0.1
14 0.1
15 0.1
16 0.1
17 0.1
2 -0.57
22 0.15
23 0.15
3 -0.1
4 -0.2
5 -0.2
6 0.72
7 0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
02A1B71C00000058

>  <PUBCHEM_MMFF94_ENERGY>
28.4844

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 15140961755266218218
14115302 16 16735206242014979872
14817 1 10681515882247459000
15775835 57 14836405864978066459
16945 1 18198901594461884184
17990270 104 18116144648558007561
19766037 51 18340217288789985038
20379382 53 18130218384508931008
20645477 70 17754733055380488691
20711978 78 18194106632821917221
20711983 138 18268986505593800067
20711985 344 18045485426967830628
20767249 145 16916522362545435755
21061003 4 17774428392208861938
21922407 69 17056373837691508617
230 275 12750974250902691747
576247 118 18336553737251780138
598444 67 18051415067564793919

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.04
2.06
1.34
0.03
0.38
-0.16
-2.82
-0.28
-0.91
0.2
0.09
0.12
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.037

>  <PUBCHEM_SHAPE_VOLUME>
143

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
