6429290
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.5449    0.8751    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975    1.0113   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.4007   -0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4110   -0.2096    0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9857   -1.0019    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -0.2479   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -0.8928    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643   -0.1123   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -0.6733    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -0.0738    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072    0.1498   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194    1.5761    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.5381   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -0.5982    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.0128    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -2.0477   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    0.7961   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -0.2281   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -0.9279    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -1.9277   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -0.1027   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    0.9266   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -1.7001   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -0.7307    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -0.9964   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.1601   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2107   -0.3252    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    1.5974    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    2.1538   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1721    2.0897    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  0  0  0
  4 10  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429290

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.3
10 0.51
13 0.1
14 0.1
2 -0.57
25 0.06
3 -0.05
4 0.05
5 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 5 6 7 hydrophobe
3 8 9 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00621A6A0000000D

>  <PUBCHEM_MMFF94_ENERGY>
5.7388

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.467

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410015437608151525
10354089 29 17894352180825950884
114248 4 10879990263669984487
117890 112 18410011026645232913
13690532 89 9871749096041739271
14123238 8 18040151825195143295
14252887 29 14634864215486163506
15048467 5 18408885139649724413
15242439 84 16559030506017244254
15501527 16 18411140229930422481
15501527 24 12535344614595392674
17834072 33 17846492668983696311
17834076 25 18410292514717738095
18342897 14 18334294275063431940
187816 3 15195567909717938703
200 152 9151174255327153071
20281389 69 18333729096439053177
20432913 95 12540695890754549929
20605781 2 18412825793592007241
20645477 56 18342739611756394559
20645477 70 16845021108506527414
20767249 13 9655578512972290574
20767249 213 18410011027478565781
21119208 17 16343704347956951350
212847 35 18412542115845713152
23402539 116 18131344220091205215
23402655 69 17988641878639797231
26918003 58 12829207767879382727
42788 4 18410011039598628607
449060 50 17749105595322251318
49783359 22 11458427946849944089
542803 24 18408040714687703591
57483677 66 10087645887794228620
7062679 6 18411424973309160757

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
13.39
1.15
0.69
2.83
0.26
-0.01
4.81
-0.16
0.66
-0.07
-0.02
-0.01
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.108

>  <PUBCHEM_SHAPE_VOLUME>
147.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
