173535
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.3844   -0.9299   -0.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    1.2755    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754    0.3091   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -1.0870   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    1.3396    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    0.3101   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -1.5901    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.0458    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -0.7617    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    0.8001    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.2887   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.5795   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -1.0838   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.4391    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -1.8232   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    1.3426    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    2.3481    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    1.1311    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -1.7329    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -2.5751    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -0.8703    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.4974    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    1.8768    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    0.6237    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    0.2479   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -0.4677   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    1.2831   -1.6126 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 12  1  0  0  0  0
  4 13  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
  5 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
173535

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.14
11 0.14
2 -0.57
21 0.15
3 0.06
6 0.66
7 0.42
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
3 8 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0002A5DF00000065

>  <PUBCHEM_MMFF94_ENERGY>
32.0199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17022896852895055404
10857977 72 18411973693787452059
12932764 1 17677051222509632879
14325111 11 18411697677571704226
14390081 3 18272087171534235153
15310529 11 15482677866029477300
15775835 57 18410573963782330768
16945 1 17095244709017318094
18186145 218 18413393111791146684
21028194 46 18334294266747855938
21040471 1 18334860532416107678
22802520 49 17488202403757327948
23235685 24 18186798089164616598
23402539 116 18059845178202916860
23552423 10 18116151073829491643
29004967 10 16226049950848812407
3248919 1 17458068161726445531
369184 2 14562532881591502245
5084963 1 18040714727882844798
57812782 119 14129052629806356784
7364860 26 18197777691852276526

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.16
1.44
0.99
0.16
0.19
-0.19
-1.31
0.61
0.49
0.24
-0.45
-0.06
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.993

>  <PUBCHEM_SHAPE_VOLUME>
132.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
