443157
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -2.2007   -2.0437   -0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.7227   -0.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4537    1.9598    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.6139    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -0.2213    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    1.1181   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.8898   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -0.3483   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -1.4974    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -1.0171   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -1.1765    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.1943   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.6208   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    2.5363    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    2.5569    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755    1.1134    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    0.2908    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -0.5355    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    1.8285   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    0.2564   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    1.5971   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    1.4508   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -1.9813    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -0.3820   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -1.2390   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -1.9531   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -1.6872    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -1.9496    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -0.6172    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443157

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.14
22 0.15
23 0.06
4 0.14
5 0.06
7 -0.29
8 -0.28
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 8 10 11 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0006C3150000002B

>  <PUBCHEM_MMFF94_ENERGY>
13.2174

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18337684017882788206
11321824 6 18268973345877815095
12932764 1 18114186319480418160
14128692 85 18336842956302510316
14251711 518 18335135392943053994
15276787 5 15768398009790479850
15310529 11 16733841769623303144
15757776 16 17906441487161745991
15775835 57 17604718750569970838
16945 1 18264486187416564416
17990270 104 18341611585181318396
18342897 137 18342452612918855047
18619055 16 17969781874126355332
19766037 51 18044680777740473875
20201158 50 18341046320266898446
20645476 183 17386863706975606211
20645477 70 17908136934704096311
20711978 78 17987233532877519533
20711983 138 17845660222617100018
232386 152 18188475883853219386
23552423 10 18114744948670463285
2748010 2 18338229470129025657
305870 269 9511190603379857396
81228 2 17842838815777948248

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.57
2.17
1.11
1.29
0.15
0.02
1.72
1.3
-0.93
-0.1
0.26
0.16
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.57

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
